Reaction Details
Report a problem with these data
Report a problem with these dataTarget
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50567824
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:
BDBM50567824
Synonyms:
CHEMBL4879014
Type:
Small organic molecule
Emp. Form.:
C34H35ClN4O4S
Mol. Mass.:
631.184
SMILES:
CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(O)=O |(81.66,-16.59,;80.31,-15.86,;79,-16.67,;79.04,-18.21,;77.73,-19.02,;76.37,-18.28,;76.33,-16.75,;74.98,-16.01,;73.67,-16.81,;77.65,-15.94,;77.61,-14.4,;76.28,-13.64,;74.95,-14.41,;73.45,-14.01,;73.06,-12.52,;72.36,-15.09,;76.28,-12.1,;77.61,-11.32,;78.94,-12.1,;80.28,-11.33,;81.68,-11.96,;82.71,-10.82,;81.95,-9.48,;80.44,-9.8,;84.24,-10.99,;84.86,-12.4,;86.39,-12.56,;87.3,-11.32,;88.83,-11.48,;86.67,-9.9,;85.14,-9.75,;78.94,-13.64,;80.27,-14.41,;74.95,-11.34,;73.62,-12.11,;74.94,-9.8,;76.27,-9.02,;76.27,-7.49,;74.94,-6.72,;73.6,-7.49,;73.6,-9.03,;72.27,-6.72,;72.26,-5.18,;70.93,-7.49,)|
Structure:
