Ki Summary

Reaction Details

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Target

Isocitrate dehydrogenase [NADP] cytoplasmic

Ligand

BDBM50550443

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2027536 (CHEMBL4681694)

IC50

860±n/a nM

Citation

Jones, S; Ahmet, J; Ayton, K; Ball, M; Cockerill, M; Fairweather, E; Hamilton, N; Harper, P; Hitchin, J; Jordan, A; Levy, C; Lopez, R; McKenzie, E; Packer, M; Plant, D; Simpson, I; Simpson, P; Sinclair, I; Somervaille, TC; Small, H; Spencer, GJ; Thomson, G; Tonge, M; Waddell, I; Walsh, J; Waszkowycz, B; Wigglesworth, M; Wiseman, DH; Ogilvie, D Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J Med Chem59:11120-11137 (2016) [PubMed]

More Info.:

Get all data from this article, Assay Method

Isocitrate dehydrogenase [NADP] cytoplasmic

Name:

Isocitrate dehydrogenase [NADP] cytoplasmic

Synonyms:

Type:

Protein

Mol. Mass.:

46661.29

Organism:

Homo sapiens (Human)

Description:

O75874

Residue:

414

Sequence:

MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDA
AEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRL
VSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAM
GMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFE
AQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDG
KTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALE
EVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL

BDBM50550443

n/a

Name

BDBM50550443

Synonyms:

CHEMBL4747823

Type

Small organic molecule

Emp. Form.

C30H41F2N3O5

Mol. Mass.

561.6604

SMILES

[H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC(C)C2C3CC4CC2CC(C4)(C3)OC(F)F)c(OCCC(C)C)n1 |r,wD:1.0,7.9,5.6,TLB:18:20:26.29.27:22.23.24,18:20:24:26.27.28,29:27:20.21.22:24,THB:28:27:20:22.23.24,28:23:20:26.29.27,29:21:24:26.27.28,(8.81,-18.8,;8.58,-17.29,;10.07,-16.9,;10.17,-15.36,;8.74,-14.8,;7.76,-15.99,;6.47,-15.13,;7.05,-17.35,;5.75,-18.18,;5.81,-19.72,;4.38,-17.47,;11.47,-14.54,;11.4,-13,;12.7,-12.17,;14.07,-12.88,;15.36,-12.05,;16.73,-12.77,;15.3,-10.52,;16.58,-9.7,;16.51,-8.18,;17.94,-10.4,;19.41,-9.93,;19.34,-8.36,;20.31,-7.1,;19,-7.63,;19.07,-9.09,;20.41,-9.52,;21.77,-9.12,;21.72,-7.61,;20.83,-10.42,;23.24,-9.5,;24.31,-8.42,;25.79,-8.81,;23.91,-6.95,;14.13,-14.42,;15.5,-15.13,;16.8,-14.3,;18.16,-15.02,;18.23,-16.55,;16.93,-17.38,;19.59,-17.26,;12.83,-15.25,)|

Structure