Reaction Details
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Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567823
Substrate
n/a
Meas. Tech.
ChEMBL_2103887 (CHEMBL4812390)
IC50
56±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:
BDBM50567823
Synonyms:
CHEMBL4872718
Type:
Small organic molecule
Emp. Form.:
C34H34ClN5O2S
Mol. Mass.:
612.184
SMILES:
CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C#N |(60.34,-42.18,;58.98,-41.45,;57.67,-42.26,;57.72,-43.79,;56.4,-44.61,;55.05,-43.87,;55.01,-42.33,;53.65,-41.6,;52.34,-42.4,;56.32,-41.53,;56.28,-39.99,;54.96,-39.23,;53.62,-40,;52.13,-39.6,;51.73,-38.11,;51.03,-40.68,;54.96,-37.69,;56.29,-36.91,;57.62,-37.69,;58.95,-36.92,;60.35,-37.55,;61.39,-36.41,;60.62,-35.07,;59.11,-35.39,;62.91,-36.57,;63.53,-37.99,;65.06,-38.15,;65.97,-36.91,;67.5,-37.07,;65.34,-35.49,;63.81,-35.33,;57.62,-39.23,;58.95,-40,;53.62,-36.92,;52.29,-37.7,;53.62,-35.38,;54.95,-34.61,;54.95,-33.08,;53.61,-32.31,;52.28,-33.08,;52.28,-34.62,;50.94,-32.31,;49.61,-31.54,)|
Structure:
