Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567782
Substrate
n/a
Meas. Tech.
ChEMBL_2103887 (CHEMBL4812390)
IC50
64±n/a nM
Citation
Rohde, JM; Karavadhi, S; Pragani, R; Liu, L; Fang, Y; Zhang, W; McIver, A; Zheng, H; Liu, Q; Davis, MI; Urban, DJ; Lee, TD; Cheff, DM; Hollingshead, M; Henderson, MJ; Martinez, NJ; Brimacombe, KR; Yasgar, A; Zhao, W; Klumpp-Thomas, C; Michael, S; Covey, J; Moore, WJ; Stott, GM; Li, Z; Simeonov, A; Jadhav, A; Frye, S; Hall, MD; Shen, M; Wang, X; Patnaik, S; Boxer, MB Discovery and Optimization of 2 J Med Chem 64:4913-4946 (2021) [PubMed] Article
More Info.:
Target
Name:
Isocitrate dehydrogenase [NADP] cytoplasmic
Synonyms:
Cytosolic NADP-isocitrate dehydrogenase | IDH | IDH1 | IDHC_HUMAN | IDP | Isocitrate Dehydrogenase (IDH1) | Isocitrate dehydrogenase 1 (IDH1) | NADP(+)-specific ICDH | Oxalosuccinate decarboxylase | PICD
Type:
Protein
Mol. Mass.:
46661.29
Organism:
Homo sapiens (Human)
Description:
O75874
Residue:
414
Sequence:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
Inhibitor
Name:
BDBM50567782
Synonyms:
CHEMBL4857251
Type:
Small organic molecule
Emp. Form.:
C30H29ClN2O4S
Mol. Mass.:
549.08
SMILES:
CCOc1ccc(OCC)c(c1)-n1c2CC(C)(C)CC(=O)c2cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O |(57.25,-13.98,;55.92,-13.21,;54.58,-13.98,;53.25,-13.2,;51.91,-13.97,;50.58,-13.2,;50.59,-11.66,;49.26,-10.88,;47.92,-11.64,;46.59,-10.86,;51.93,-10.9,;53.26,-11.67,;51.94,-9.36,;50.62,-8.59,;49.27,-9.34,;47.96,-8.59,;47.19,-9.92,;46.42,-8.58,;47.96,-7.05,;49.29,-6.27,;49.29,-4.73,;50.62,-7.05,;51.95,-6.28,;53.28,-7.06,;54.62,-6.29,;56.02,-6.92,;57.06,-5.78,;56.29,-4.45,;54.78,-4.76,;58.58,-5.95,;59.2,-7.36,;60.73,-7.53,;61.64,-6.29,;63.18,-6.46,;61.02,-4.88,;59.49,-4.71,;53.28,-8.6,;54.61,-9.38,)|