Reaction Details
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Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567817
Substrate
n/a
Meas. Tech.
ChEMBL_2103885 (CHEMBL4812388)
IC50
100±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:
BDBM50567817
Synonyms:
CHEMBL4853810
Type:
Small organic molecule
Emp. Form.:
C35H39ClN4O2S
Mol. Mass.:
615.228
SMILES:
CCC1CN(CCN1)C(=O)c1cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n(c1C=C(C)C)-c1c(CC)cccc1CC |(7.43,-30.07,;7.43,-31.61,;8.76,-32.38,;8.76,-33.92,;10.1,-34.68,;11.43,-33.91,;11.43,-32.38,;10.1,-31.61,;10.11,-36.22,;8.77,-37,;11.44,-36.99,;12.77,-36.21,;14.1,-36.99,;15.43,-36.22,;16.84,-36.85,;17.87,-35.71,;17.11,-34.37,;15.6,-34.69,;19.39,-35.87,;20.02,-37.29,;21.54,-37.45,;22.46,-36.21,;23.99,-36.37,;21.83,-34.79,;20.3,-34.63,;14.1,-38.53,;15.43,-39.3,;12.77,-39.29,;11.44,-38.53,;10.11,-39.3,;8.61,-38.9,;8.22,-37.41,;7.52,-39.98,;12.81,-40.83,;14.16,-41.56,;15.47,-40.75,;16.82,-41.48,;14.2,-43.09,;12.89,-43.91,;11.53,-43.17,;11.49,-41.63,;10.14,-40.9,;8.82,-41.7,)|
Structure:
