Ki Summary

Reaction Details

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Target

Isocitrate dehydrogenase [NADP] cytoplasmic

Ligand

BDBM50567832

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2103885 (CHEMBL4812388)

IC50

44±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 Chem64:4913-4946 (2021) [PubMed] Article

More Info.:

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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

BDBM50567832

n/a

Name

BDBM50567832

Synonyms:

CHEMBL4878489

Type

Small organic molecule

Emp. Form.

C31H30Cl2N4O2S

Mol. Mass.

593.566

SMILES

CCc1cccc(Cl)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(52.93,-11.96,;54.25,-11.16,;55.6,-11.89,;55.64,-13.43,;56.99,-14.17,;58.31,-13.35,;58.26,-11.82,;59.57,-11.01,;56.91,-11.09,;56.88,-9.55,;55.55,-8.79,;54.22,-9.56,;52.72,-9.15,;52.32,-7.67,;51.63,-10.24,;55.55,-7.25,;56.88,-6.47,;58.21,-7.25,;59.54,-6.48,;60.95,-7.11,;61.98,-5.97,;61.21,-4.63,;59.71,-4.95,;63.5,-6.13,;64.12,-7.54,;65.65,-7.71,;66.56,-6.47,;68.09,-6.63,;65.93,-5.05,;64.41,-4.89,;58.21,-8.79,;59.54,-9.56,;54.21,-6.48,;52.88,-7.26,;54.21,-4.94,;55.55,-4.17,;55.55,-2.64,;54.22,-1.87,;52.88,-2.64,;52.88,-4.18,)|

Structure