Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM412527
Substrate
n/a
Meas. Tech.
R132H IDH1 Enzymatic Assay
IC50
8.60±n/a nM
Citation
 Witter, DJ; Biftu, T; Biju, P; Bogen, SL; Hong, Q; Huang, C; Huang, X; Li, B; Park, MK; Sloman, DL Tricyclic compounds as inhibitors of mutant IDH enzymes US Patent  US10399972 Publication Date 9/3/2019 
Target
Name:
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Synonyms:
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) | IDH1 | IDH1 R132H | IDH1(R132H) | IDHC_HUMAN | Isocitrate dehydrogenase (IDH1)(R132H) | Isocitrate dehydrogenase 1 mutant (R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH)(R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1)(R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (R132H) | PICD
Type:
Protein
Mol. Mass.:
46641.74
Organism:
Homo sapiens (Human)
Description:
Human IDH1 R132H (SEQ ID No. 2 in patent). First three are removed. Google patent parsed wrong.
Residue:
414
Sequence:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
  
Inhibitor
Name:
BDBM412527
Synonyms:
(8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)-3- fluoro-5,11-dihydro-6H- benzo[b]pyrido[2,3- e][1,4]diazepin-6-yl)(trans-4- isopropoxycyclohexyl)methanone | US10399972, Example 18
Type:
Small organic molecule
Emp. Form.:
C27H33FN4O3
Mol. Mass.:
480.5743
SMILES:
CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:7.10,32.35,30.34,wD:4.3,(5.32,3.21,;4.55,4.54,;5.32,5.88,;3.01,4.54,;2.24,3.21,;.7,3.21,;-.07,1.88,;.7,.54,;2.24,.54,;3.01,1.88,;-.07,-.79,;-1.61,-.79,;.7,-2.12,;2.24,-2.12,;3.2,-3.33,;4.67,-2.87,;5.8,-3.92,;7.27,-3.47,;5.46,-5.42,;3.99,-5.88,;2.86,-4.83,;1.47,-5.5,;.08,-4.83,;-1.04,-5.88,;-2.52,-5.42,;-2.86,-3.92,;-1.73,-2.87,;-.26,-3.33,;-4.33,-3.47,;-4.67,-1.97,;-6.14,-1.51,;-6.15,-3.11,;-5.46,-4.52,;-6.93,-4.06,;-7.27,-2.56,)|
Structure:
Search PDB for entries with ligand similarity: