Exact Mass: 291.108
Exact Mass Matches: 291.108
Found 500 metabolites which its exact mass value is equals to given mass value 291.108,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Cyproconazole
CONFIDENCE Parent Substance (Level 1); INTERNAL_ID 2100 CONFIDENCE standard compound; INTERNAL_ID 2568 D016573 - Agrochemicals D010575 - Pesticides
uniconazole
NSC 204421
D006133 - Growth Substances > D010937 - Plant Growth Regulators D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3097
2,7-Anhydro-alpha-N-acetylneuraminic acid
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
D004791 - Enzyme Inhibitors
S-(2-Methylbutanoyl)-dihydrolipoamide
S-(2-Methylbutanoyl)-dihydrolipoamide-E is an intermediate in isoleucine degradation. S-(2-Methylbutanoyl)-dihydrolipoamide is normally conjugated to a lysine residue of the methylpropanoyltransferase enzyme (E stands for enzyme). The structure shown here is the free form. Specifically S-(2-Methylbutanoyl)-dihydrolipoamide-E is the 2-methylbutanoyl thioester of the reduced lipoyllysine residue in dihydrolipoyllysine-residue (2-methylpropanoyl)transferase. [HMDB] S-(2-Methylbutanoyl)-dihydrolipoamide-E is an intermediate in isoleucine degradation. S-(2-Methylbutanoyl)-dihydrolipoamide is normally conjugated to a lysine residue of the methylpropanoyltransferase enzyme (E stands for enzyme). The structure shown here is the free form. Specifically S-(2-Methylbutanoyl)-dihydrolipoamide-E is the 2-methylbutanoyl thioester of the reduced lipoyllysine residue in dihydrolipoyllysine-residue (2-methylpropanoyl)transferase.
S-(3-Methylbutanoyl)-dihydrolipoamide-E
S-(3-Methylbutanoyl)-dihydrolipoamide-E is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15975 ). It is the second to last step in the synthesis of branched chain fatty acid and is converted from 3-methyl-hydroxybutyl-ThPP via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to 3-methylbutanoyl-CoA via the enzyme dihydrolipoyllysine-residue (2-methylpropanoyl)transferase[EC:2.3.1.168]. [HMDB] S-(3-Methylbutanoyl)-dihydrolipoamide-E is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15975 ). It is the second to last step in the synthesis of branched chain fatty acid and is converted from 3-methyl-hydroxybutyl-ThPP via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to 3-methylbutanoyl-CoA via the enzyme dihydrolipoyllysine-residue (2-methylpropanoyl)transferase[EC:2.3.1.168].
prontosil
A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent
Crufomate
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9553; ORIGINAL_PRECURSOR_SCAN_NO 9552 CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9578; ORIGINAL_PRECURSOR_SCAN_NO 9577 CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9598; ORIGINAL_PRECURSOR_SCAN_NO 9597 CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9618; ORIGINAL_PRECURSOR_SCAN_NO 9616 CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9590; ORIGINAL_PRECURSOR_SCAN_NO 9588 CONFIDENCE standard compound; INTERNAL_ID 237; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9626; ORIGINAL_PRECURSOR_SCAN_NO 9624
Benzhydramine HCl
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D018926 - Anti-Allergic Agents Diphenhydramine hydrochloride is a first-generation histamine H1-receptor antagonist with anti-cholinergic effect. Diphenhydramine hydrochloride can across the ovine blood-brain barrier (BBB)[1][2].
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile
COVID info from DrugBank, PDB, Protein Data Bank, clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Avenalumin III
Phytoalexin isolated from oat (Avena sativa) infected with rust fungus (Puccinia coronata). Avenalumin III is found in oat and cereals and cereal products. Avenalumin III is found in cereals and cereal products. Phytoalexin isolated from oat (Avena sativa) infected with rust fungus (Puccinia coronata).
(S)-Edulinine
(S)-Edulinine is found in pomes. (S)-Edulinine is an alkaloid from the bark of Casimiroa edulis (Mexican apple
Seryltryptophan
Seryltryptophan is a dipeptide composed of serine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Tryptophyl-Serine
Tryptophyl-Serine is a dipeptide composed of tryptophan and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Hawkinsin
Hawkinsin is a sulfur amino acid identified as (2-L-cystein-S-yl-1,4-dihydroxycyclohex-5-en-1-yl)acetic acid. It is a reactive byproduct of abnormal tyrosine metabolism. Normally, the breakdown of the amino acid tyrosine involves the conversion of 4-hydroxyphenylpyruvate to homogentisate by 4-hydroxyphenylpyruvate dioxygenase. Complete deficiency of this enzyme leads to an inborn error of metabolism called tyrosinemia III. In rare cases, however, the enzyme is still able to produce the reactive intermediate 1,2-epoxyphenyl acetic acid but is unable to convert this intermediate to homogentisate (PMID: 11073718). The intermediate then spontaneously reacts with glutathione to form hawkinsin. Chronically high levels of hawkinsin are associated with hawkinsinuria (characterized by the inability to break down the amino acid tyrosine). Patients with hawkinsinuria excrete hawkinsin in their urine throughout their life. The features of this condition usually appear around the time infants are weaned off breast milk and begin to use formula. The signs and symptoms may include the following: failure to gain weight and grow at the expected rate (failure to thrive), abnormally high acid levels in the blood (acidosis), and fine or sparse hair. Hawkinsin is an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Hawkinsin is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated hawkinsinuria. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures. Hawkinsin is a sulfur amino acid identified as (2-l-cystein-S-yl, 4-dihydroxycyclohex-5-en-1-yl)acetic acid. Patients with hawkinsinuria excrete this metabolite in their urine throughout their life, although symptoms of metabolic acidosis and tyrosinemia improve in the first year of life. Alterations in the structure and activity of 4-hydroxyphenylpyruvic acid dioxygenase are causally related to two different metabolic disorders, tyrosinemia type III and hawkinsinuria. (PMID 11073718) [HMDB]
Orciprenaline-3-O-sulfate
Orciprenaline-3-O-sulfate is a metabolite of orciprenaline. Orciprenaline is a bronchodilator used in the treatment of asthma. Orciprenaline is a moderately selective beta2-adrenergic receptor agonist that stimulates receptors of the smooth muscle in the lungs, uterus, and vasculature supplying skeletal muscle, with minimal or no effect on alpha-adrenergic receptors. (Wikipedia)
2-hydroxy-3-methylbutanedioylcarnitine
2-hydroxy-3-methylbutanedioylcarnitine is an acylcarnitine. More specifically, it is an 2-hydroxy-3-methylbutanedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 2-hydroxy-3-methylbutanedioylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine 2-hydroxy-3-methylbutanedioylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
4-(Methylsulfanyl)-2-oxobutanoylcarnitine
4-(methylsulfanyl)-2-oxobutanoylcarnitine is an acylcarnitine. More specifically, it is an 4-(methylsulfanyl)-2-oxobutanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 4-(methylsulfanyl)-2-oxobutanoylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine 4-(methylsulfanyl)-2-oxobutanoylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(2R,4S)-1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-2-carboxylic acid
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
D004791 - Enzyme Inhibitors
2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid
2-Hydroxy-1-naphthylaldehyde isonicotinoyl hydrazone
Befunolol
S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent
Carprazidil
Cloranolol
C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents
Desethylenenorfloxacin
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones
Fasudil
C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-
syn-3-Isopropyl-6-(4-methoxybenzyl)-4-methylmorpholine-2,5-dione
ethyl N-[2-(1H-indol-3-yl)ethylcarbamothioyl]carbamate
4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid
(+)-toluene-4-sulfonic acid-(1-methyl-2-[2]pyridyl-ethyl ester)|(+)-Toluol-4-sulfonsaeure-(1-methyl-2-[2]pyridyl-aethylester)|(-)-toluene-4-sulfonic acid-(1-methyl-2-[2]pyridyl-ethyl ester)|(-)-Toluol-4-sulfonsaeure-(1-methyl-2-[2]pyridyl-aethylester)
Di-Me ester,N-tert-butyloxycarbonyl-2-Amino-3-hydroxypentanedioic acid
3-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
4-amino-5-cyano-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine|4-amino-7(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile|4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile|7-Cyano-7-deazaadenosine|NSC-63701|toyocamycin|Vengicide|[(15)N]5-toyocamycin|[2-(13)C]-toyocamycin
(Z)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
1-((2L)-2-carboxy-5-oxo-1-pyrrolidinyl)-1-deoxy-D-fructose|1-<(2L)-2-carboxy-5-oxo-1-pyrrolidinyl>-1-deoxy-D-fructose|N-(1-deoxy-D-fructos-1-yl)-5-oxo-L-proline|N-(1-deoxy-D-fructos-1-yl)-L-pyroglutamic acid monohydrate
3-isopropyl-6-(4-methoxybenzyl)-4-methylmorpholine-2,5-dione
(R)-3-(2-acetoxy-4-phenylbut-3-enoylamino)propionic acid
desulfo-pent-4-enyl GL|desulfoglucobrassicanapin|DS-GBN
1,2-(Methylenedioxy)-7,7-dimethyl-4,5-dihydro-7H-dibenzo[de,g]quinoline
methyl 5-acetamido-1,7-anhydro-3,5-dideoxy-beta-D-glycero-D-galacto-nonulopyranoside
Fasudil
C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators
Lysicamine
Lysicamine is an alkaloid antibiotic and an oxoaporphine alkaloid. It has a role as a metabolite. Lysicamine is a natural product found in Annona purpurea, Annona papilionella, and other organisms with data available. A natural product found in Annona glabra.
Cyproconazole
D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; EAWAG_UCHEM_ID 86
Prunit
D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; EAWAG_UCHEM_ID 3582
Diphenhydramine Hydrochloride
Diphenhydramine hydrochloride is a first-generation histamine H1-receptor antagonist with anti-cholinergic effect. Diphenhydramine hydrochloride can across the ovine blood-brain barrier (BBB)[1][2].
C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]
C15H17NO5_Benzoic acid, 4-[[tetrahydro-2-[(2E)-1-hydroxy-2-buten-1-yl]-5-oxo-3-furanyl]amino]
C15H17NO5_Benzoic acid, 4-[[tetrahydro-2-[(1E)-3-hydroxy-1-buten-1-yl]-5-oxo-3-furanyl]amino]
4-((Ethylanilino)methyl)benzenesulphonic acid
CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2785; ORIGINAL_PRECURSOR_SCAN_NO 2784 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2801; ORIGINAL_PRECURSOR_SCAN_NO 2800 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2761; ORIGINAL_PRECURSOR_SCAN_NO 2760 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2781; ORIGINAL_PRECURSOR_SCAN_NO 2780 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2778; ORIGINAL_PRECURSOR_SCAN_NO 2777 INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2778; ORIGINAL_PRECURSOR_SCAN_NO 2777 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5868; ORIGINAL_PRECURSOR_SCAN_NO 5866 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5916; ORIGINAL_PRECURSOR_SCAN_NO 5914 DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; INTERNAL_ID 879; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5907; ORIGINAL_PRECURSOR_SCAN_NO 5904 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5907; ORIGINAL_PRECURSOR_SCAN_NO 5904 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5930; ORIGINAL_PRECURSOR_SCAN_NO 5929 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5941; ORIGINAL_PRECURSOR_SCAN_NO 5939 CONFIDENCE standard compound; INTERNAL_ID 879; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5936; ORIGINAL_PRECURSOR_SCAN_NO 5934
4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid_major
S-(3-Methylbutanoyl)dihydrolipoyllysine
S-(2-Methylbutanoyl)dihydrolipoyllysine
(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate
Toyocamycin
An N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents Toyocamycin (Vengicide) is an adenosine analog produced by Streptomyces diastatochromogenes, acts as an XBP1 inhibitor. Toyocamycin blocks RNA synthesis and ribosome function, and induces apoptosis. Toyocamycin affects IRE1α-XBP1 pathway, and inhibits XBP1 mRNA cleavage with an IC50 value of 80 nM with affecting IRE1α auto-phosphorylation. Toyocamycin specifically inhibits CDK9 with an IC50 value of 79 nM[1][2][3].
TRP-Ser
A dipeptide formed from L-tryptophan and L-serine residues.
Propanoic acid, 2-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]-, 1,1-dimethylethyl ester, (2R)-
1-O-benzyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate
(1S,4R)-METHYL 4-AMINOCYCLOPENT-2-ENECARBOXYLATE (2R,3R)-2,3-DIHYDROXYSUCCINATE
(R)-4-([1,1-BIPHENYL]-4-YL)-3-AMINOBUTANOIC ACID HYDROCHLORIDE
N-METHYL-GAMMA-(2-METHYLPHENOXY)BENZENEPROPANAMINE HYDROCHLORIDE
4-(1-Pyrrolidinylsulforylmenthyl)phenylhydrazine hydrochloride
2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine,hydrochloride
2-(4-CARBOXY-PHENYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
TRANS-1-BOC-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID
methyl 5,5,5-trifluoro-4-(4-methoxyanilino)pentanoate
N1-(1-ISOPROPYL-2-METHYLPROPYL)-2-BROMO-3,3-DIMETHYLBUTANAMIDE
8-(ethoxycarbonyl)-6-methoxy-7-methyl-6h-[1,2,5]oxadiazolo[4,3-e]indol-3-ium-3-olate
tert-butyl 4-(2-bromoethyl)piperidine-1-carboxylate
1-butyl-1-methylpyrrolidin-1-ium,trifluoromethanesulfonate
4-(2-bromoacetamido)-2,2,6,6-tetramethyl-1-piperidinyloxy
Carprazidil
C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent
2-Amino-5-[(3,4,5-Trimethoxyphenyl)Methyl]-1H-Pyrimidin-4-One
Propanoic acid, 2-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]-, 1,1-dimethylethyl ester, (2S)-
N-(β-Methoxy-m-trifluoromethylphenethyl)carbamic acid ethyl ester
5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
3-DIBENZYLAMINO-2-FLUOROPROPIONIC ACID BENZYL ESTER
ETHYL 4-FORMYL-2,5-DIMETHYL-1-(2-THIENYLMETHYL)-1H-PYRROLE-3-CARBOXYLATE
N-(2-ETHYLPHENYL)-3-HYDROXY-2-NAPHTHALENECARBOXAMIDE
1-AMINO-4-(ETHYLAMINO)-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBONITRILE
2-((tert-Butyldimethylsilyloxy)methyl)furo[3,2-b]pyridine-6-carbaldehyde
N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
N-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamine
Indeno[1,2-c]pyrazol-4(2H)-one, 5-amino-3-(4-methoxyphenyl)-
1-(4-chlorobenzyl)-(1H-1，2，4-triazol-yl)-pinacolone
ethyl 1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylate
1-Methyl-5-nitro-1H-benzimidazole-2-butanoic Acid Ethyl Ester
2-FLUORO-5-(TRIFLUOROMETHYL)-PYRIDINE-3-BORONIC ACID PINACOL ESTER
methyl 4-[(2-amino-6-methyl-4-oxo-1H-pyrimidin-5-yl)methyl]-3-fluorobenzoate
9-(4-chloro-3-methoxyphenyl)-3-azaspiro[5.5]undec-9-ene
4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-2-oxo-1H-quinoline-3-carboxamide
1-(3-Hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-ethanone hydrochloride
6-AMINO-1-HYDROXY-2,1-BENZOXABOROLANEHYDROCHLORIDE
6-FLUOROQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER
1H-IMIDAZOLE-4-CARBOXYLIC ACID, 4,5-DIHYDRO-2-[[[(PHENYLMETHOXY)CARBONYL]AMINO]METHYL]-, METHYL ESTER, (S)-
N-Methyl-gamma-(2-methylphenoxy) phenylpropylamine hydrochloride
Acetamide,N-[(2-hydroxy-1-naphthalenyl)phenylmethyl]-
4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine hydrochloride
but-2-enedioic acid,2-(1H-indol-3-yl)ethylhydrazine
N-Methyl-N-(4-(2-biphenylyloxy)butyl)amine hydrochloride
4-Quinolinecarboxylic acid, 2-(2,3-dihydro-5-benzofuranyl)
(R)-(+)-2-Amino-3-methyl-1,1-diphenyl-1-butanol hydrochloride
ETHYL 2-AMINO-5-(4-METHOXY-PHENYL)-4-METHYL-THIOPHENE-3-CARBOXYLATE
Diethylthiambutene
C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist
1-Benzyl 3-methyl 4-oxo-1,3-piperidinedicarboxylate
2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
1H-Benz[g]indole-3-carboxaldehyde,2-(5-methyl-2-thienyl)-(9CI)
(1-(tert-Butoxycarbonyl)-7-methoxy-1H-indol-2-yl)boronic acid
5-(1-methyl-1H-indole-3-carbonyl)-1H-benzo[d]imidazol-2(3H)-one
3-(2-Bromoacetamidomethyl)-PROXYL3-(2-Bromoacetamidomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinoxy
Radafaxine hydrochloride
C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
1-(5-methoxy-1,5-dioxopentyl)-4(S)-phenyloxazolidin-2-one
1H-Pyrrole-3-carboxylicacid,4,5-diphenyl-,ethylester(9CI)
1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-ylboronic acid
(S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol hydrochloride
N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide
N-cyclopropyl-3-(1H-indazol-5-yl)-4-methylbenzamide
N-[2-(Piperazin-1-yl)phenyl]methylsulphonamide hydrochloride
Atomoxetine Hydrochloride
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C185721 - Norepinephrine Reuptake Inhibitor C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators Atomoxetine (Tomoxetine) hydrochloride is a selective noradrenaline reuptake inhibitor with Ki values of 5 nM, 77 nM and 1451 nM for norepinephrine (NE), serotonin (5-HT) and dopamine (DA) transporters, respectively. Atomoxetine hydrochloride is a potent Na+ channels (VGSCs) blocker. Atomoxetine hydrochloride can be used for attention-deficit hyperactivity disorder (ADHD) research[1][2][3].
3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid
tert-butyl 3-(2-bromoethyl)piperidine-1-carboxylate
ethyl (E)-3-(2-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
2,3-PYRIDINEDICARBOXYLIC ACID, 5-(TRIFLUOROMETHYL)-, DIETHYL ESTER
3-THIOPHENECARBOXYLIC ACID, 2-AMINO-4-(4-METHOXYPHENYL)-5-METHYL-, ETHYL ESTER
4-(2,4-DIMETHOXYPHENYL)-1,4,5,6-TETRAHYDRO-2-METHYL-6-OXO-3-PYRIDINECARBOXYLIC ACID
5-tert-Butyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
3-Morpholinone, 4-[4-[(5R)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-(R)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one
(R)-2-(benzofuran-2-yl)-2-((tert-butoxycarbonyl)amino)acetic acid
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-[1,1-biphenyl]-4-carbonitrile
(s)-4-(4-(5-aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one
3-Borono-5-methoxy-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
ethyl (S)-10-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate
2-Propenoic acid, 2-cyano-3-[(3-Methoxy-4-nitrophenyl)aMino]-, ethyl ester
1-(2-Adamantyl)-4-nitro-1H-pyrazole-3-carboxylic acid
6-Chloro-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
4-Chloro-1-methylindole-2-boronic acid, pinacol ester
tert-butyl 3-(4-hydroxy-1,3-dioxoisoindol-2-yl)propanoate
(5-((((Benzyloxy)carbonyl)amino)methyl)thiophen-2-yl)boronic acid
2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinolin-4-one
Benzhydrol, α-(2-(dimethylamino)ethyl)-, hydrochloride
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
Benzenamine, N-(3-(dimethylamino)propyl)-4-nitro-2-(trifluoromethyl)-
7-Hydroxy-9-methyl-6-phenyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
Methyl 1-(2-methyl-3-nitrophenyl)-4-oxocyclohexanecarboxylate
Danegaptide
C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent
N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-(2-naphthyl)acetamide
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
N-[(2-hydroxynaphthalen-1-yl)methylidene]pyridine-4-carbohydrazide
Clobutinol hydrochloride
D019141 - Respiratory System Agents > D000996 - Antitussive Agents D002491 - Central Nervous System Agents
4-allyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
2-(Anilinomethylidene)-5-phenylcyclohexane-1,3-dione
8,9,13b,14-tetrahydro-6H-[1,2,4]triazolo[5,1:2,3]pyrimido[4,5:4,5]pyrido[2,1-a]isoquinolin-6-one
7-(4-Methoxyphenyl)-2-(1-pyrrolyl)-[1,2,4]triazolo[1,5-a]pyrimidine
(2S,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
2,4-Diamino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-1-ium
Cloranolol
C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents
2,6-Piperidinedione, 4-(2-(2-hydroxy-3-(hydroxymethyl)-5-methylphenyl)-2-oxoethyl)-
(2-l-cystein-S-yl-1,4-dihydroxycyclohex-5-en-1-yl)-acetic acid
2-[amino-[[(3S)-3-azaniumyl-3-carboxylatopropoxy]amino]methylidene]azaniumylbutanedioate
1-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene-4,5-diol
4-Amino-5-(2,5-diamino-5-oxopentanoyl)peroxy-5-oxopentanoic acid
(2r,3ar,6r,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6,7-Dihydroxyhexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-quinazolin-4-one
2-[[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester
1-(Tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
Ala-Asp-Ser
A tripeptide composed of L-alanine, L-aspartic acid, and L-serine joined in sequence by peptide linkages.
Thr-Asp-Gly
A tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage.
2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
3-(1H-benzimidazol-2-yl)-6-methoxy-1-benzopyran-2-imine
2-(2-methoxyphenyl)-1-methyl-3,5-dinitro-2H-pyridine
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furanyl)-4-oxazolecarbonitrile
2-[2-(4-Tert-butylphenyl)-4-hydroxy-1,3-thiazol-5-yl]acetic acid
2-(1,3-Benzoxazol-2-yl)-3-(4-hydroxy-2-methylanilino)acrylonitrile
2-(diphenylmethoxy)-N,N-dimethylethanaminium chloride
4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)-
(2R)-2-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide
(3S)-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-3-pyrrolidinamine
(3R)-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-3-pyrrolidinamine
3-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide
(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate
4-methyl-N-[(3S)-3-pyrrolidinyl]-5-isoquinolinesulfonamide
(2S)-2-ammonio-6-[(2S)-2-ammonio-4-carboxylato-N-hydroxybutanamido]hexanoate
4-methyl-N-[(3R)-3-pyrrolidinyl]-5-isoquinolinesulfonamide
(3R)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
(3S,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
2-[4-[(1E,8E)-deca-1,8-dienyl]-2,5-dioxofuran-3-yl]acetate
(2S)-2-[2-[(5S)-5-amino-5-carboxypentyl]hydrazinyl]pentanedioic acid
(2S)-2-amino-6-[[(2S)-2-amino-4-carboxybutanoyl]oxyamino]hexanoic acid
(2S)-2-amino-6-[[(2S)-2-amino-4-carboxybutanoyl]-hydroxyamino]hexanoic acid
(E)-3-Benzoylmethylene-1-phenyl-2,5-pyrrolidinedione
1-Methyl-4-(1-methoxycarbonyl-2-pyrrolomethylene)-3-methoxycarbonyl-2-pyrazolin-5-one
5-Methyl-2,3-dimethoxycarbonyl-5,6-dihydropyrrolo(1,2-D)(1,2,4)triazocin-6-one
N-acetyl-2,3-didehydro-2-deoxyneuraminic acid
D004791 - Enzyme Inhibitors
(1R,2R,3S,5R)-2-acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
Hawkinsin
A cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin.
Desethylenenorfloxacin
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones
GS-441524
A C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV.
neodysiherbaine A
A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and hydroxy groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6R,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea.
SKF 38393 (hydrochloride)
SKF 38393 hydrochloride is a selective agonist of the dopamine D1 receptor (D1DR) with an IC50 of 110 nM[1].
THS-044
THS-044 binding stabilizes the HIF2α PAS-B folded state, for regulating HIF2 activity in endogenous and clinical settings. Target: HIF2α Limited trypsin proteolysis reveals that both apo and THS-044-bound protein are efficiently cut at R330 in the extended HI loop. In the THS-044 bound state, there appears no additional proteolysis at the remaining candidate trypsin sites. In contrast, these THS-044-protected sites are protease accessible in the unliganded protein, leading its complete degradation. In parallel, NMR-based deuterium exchange measurements revealed a dramatic stabilization of the THS-044-bound protein β-sheet, with some sites experiencing 100-fold enhanced protection factors relative to the ligand-free protein. THS-044 binding stabilizes the HIF2α PAS-B folded state, for regulating HIF2 activity in endogenous and clinical settings. Target: HIF2α Limited trypsin proteolysis reveals that both apo and THS-044-bound protein are efficiently cut at R330 in the extended HI loop. In the THS-044 bound state, there appears no additional proteolysis at the remaining candidate trypsin sites. In contrast, these THS-044-protected sites are protease accessible in the unliganded protein, leading its complete degradation. In parallel, NMR-based deuterium exchange measurements revealed a dramatic stabilization of the THS-044-bound protein β-sheet, with some sites experiencing 100-fold enhanced protection factors relative to the ligand-free protein.
