Reaction Details
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Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567834
Substrate
n/a
Meas. Tech.
ChEMBL_2103887 (CHEMBL4812390)
IC50
75.0±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:
BDBM50567834
Synonyms:
CHEMBL4851468
Type:
Small organic molecule
Emp. Form.:
C32H33ClN4O3S
Mol. Mass.:
589.147
SMILES:
CCc1ccc(OC)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(73.5,-12.39,;74.81,-11.58,;76.16,-12.32,;76.2,-13.86,;77.56,-14.59,;78.87,-13.78,;80.23,-14.51,;80.28,-16.05,;78.83,-12.25,;77.48,-11.52,;77.44,-9.98,;76.11,-9.22,;74.78,-9.99,;73.28,-9.58,;72.89,-8.09,;72.19,-10.67,;76.11,-7.68,;77.44,-6.9,;78.77,-7.68,;80.1,-6.9,;81.51,-7.54,;82.54,-6.39,;81.78,-5.06,;80.27,-5.37,;84.07,-6.56,;84.69,-7.97,;86.22,-8.14,;87.13,-6.89,;88.66,-7.06,;86.5,-5.48,;84.97,-5.32,;78.77,-9.22,;80.1,-9.99,;74.78,-6.91,;73.45,-7.68,;74.77,-5.37,;76.11,-4.6,;76.11,-3.07,;74.78,-2.3,;73.45,-3.07,;73.44,-4.61,)|
Structure:
