Reaction Details
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Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50503248
Substrate
n/a
Meas. Tech.
ChEMBL_2103894 (CHEMBL4812397)
EC50
250±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:
BDBM50503248
Synonyms:
CHEMBL4448475
Type:
Small organic molecule
Emp. Form.:
C31H30Cl2N4O2S
Mol. Mass.:
593.566
SMILES:
CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)|
Structure:
