Literature summary for 1.1.1.42 extracted from

Jakob, C.G.; Upadhyay, A.K.; Donner, P.L.; Nicholl, E.; Addo, S.N.; Qiu, W.; Ling, C.; Gopalakrishnan, S.M.; Torrent, M.; Cepa, S.P.; Shanley, J.; Shoemaker, A.R.; Sun, C.C.; Vasudevan, A.; Woller, K.R.; Shotwell, J.B.; Shaw, B.; Bian, Z.; Hutti, J.E.
Novel modes of inhibition of wild-type isocitrate dehydrogenase 1 (IDH1) Direct covalent modification of His315 (2018), J. Med. Chem., 61, 6647-6657 .

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Protein Variants

Protein Variants	Comment	Organism
R132H	the mutant is inhibited by BAY1436032	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile	-	Homo sapiens
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile	-	Homo sapiens
(6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile	-	Homo sapiens
(6aS,7S,10aR)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile	-	Homo sapiens
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-[(pyridin-3-yl)amino]-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile	-	Homo sapiens
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile	-	Homo sapiens
(6aS,7S,10aS)-2-anilino-7-methyl-10a-phenyl-5,6a,7,10a-tetrahydrobenzo[h]quinazolin-8(6H)-one	-	Homo sapiens
(7R)-1-[(4-fluorophenyl)methyl]-N-[3-[(1R)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide	-	Homo sapiens
3-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-2,4,5,5a,6,7-hexahydro-9aH-benzo[g]indazol-9a-yl]benzoic acid	-	Homo sapiens
3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-6,6a,7,8-tetrahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid	-	Homo sapiens
4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one	-	Homo sapiens

Localization

Localization	Comment	Organism	GeneOntology No.	Textmining
cytosol	-	Homo sapiens	5829	-

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
isocitrate + NADP+	Homo sapiens	-	2-oxoglutarate + CO2 + NADPH + H+	-	r

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	O75874	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
A-498 cell	-	Homo sapiens	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
isocitrate + NADP+	-	Homo sapiens	2-oxoglutarate + CO2 + NADPH + H+	-	r

Synonyms

Synonyms	Comment	Organism
IDH1	-	Homo sapiens
isocitrate dehydrogenase 1	-	Homo sapiens

Cofactor

Cofactor	Comment	Organism	Structure
NADP+	-	Homo sapiens

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000041	-	pH and temperature not specified in the publication	Homo sapiens	3-[(6aS,7S,10aR)-2-anilino-9-cyano-7-methyl-8-oxo-6,6a,7,8-tetrahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
0.000082	-	pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-[(pyridin-3-yl)amino]-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
0.00011	-	pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
0.00012	-	pH and temperature not specified in the publication	Homo sapiens	(7R)-1-[(4-fluorophenyl)methyl]-N-[3-[(1R)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
0.00021	-	pH and temperature not specified in the publication	Homo sapiens	(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
0.00027	-	pH and temperature not specified in the publication	Homo sapiens	4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one
0.00041	-	pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aR)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
0.0015	-	pH and temperature not specified in the publication	Homo sapiens	3-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-2,4,5,5a,6,7-hexahydro-9aH-benzo[g]indazol-9a-yl]benzoic acid
0.00177	-	pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
0.008	-	pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,8,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
0.01	-	IC50 above 0.01 mM, pH and temperature not specified in the publication	Homo sapiens	(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
0.01	-	IC50 above 0.01 mM, pH and temperature not specified in the publication	Homo sapiens	(6aS,7S,10aS)-2-anilino-7-methyl-10a-phenyl-5,6a,7,10a-tetrahydrobenzo[h]quinazolin-8(6H)-one

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Release 2023.1 (January 2023)