Reaction Details
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Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567809
Substrate
n/a
Meas. Tech.
ChEMBL_2103885 (CHEMBL4812388)
IC50
55±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:
BDBM50567809
Synonyms:
CHEMBL4848154
Type:
Small organic molecule
Emp. Form.:
C33H35ClN4O2S
Mol. Mass.:
587.175
SMILES:
CCc1cccc(CC)c1-n1c(CC2CC2)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(57.79,-12.67,;56.44,-11.94,;55.13,-12.75,;55.18,-14.29,;53.86,-15.1,;52.5,-14.36,;52.46,-12.83,;51.11,-12.09,;49.8,-12.89,;53.78,-12.02,;53.74,-10.48,;52.41,-9.72,;51.08,-10.49,;49.58,-10.09,;48.49,-8.99,;48.08,-10.49,;52.41,-8.18,;53.74,-7.4,;55.07,-8.18,;56.41,-7.41,;57.81,-8.04,;58.84,-6.9,;58.08,-5.56,;56.57,-5.88,;60.37,-7.07,;60.99,-8.48,;62.52,-8.64,;63.43,-7.4,;64.96,-7.56,;62.8,-5.98,;61.27,-5.83,;55.07,-9.72,;56.4,-10.49,;51.08,-7.42,;49.75,-8.19,;51.07,-5.88,;52.4,-5.1,;52.4,-3.57,;51.07,-2.8,;49.73,-3.57,;49.73,-5.11,)|
Structure:
