Reaction Details Report a problem with these data
Target
GTPase KRas
Ligand
BDBM50527046
Substrate
n/a
Meas. Tech.
ChEMBL_1901970 (CHEMBL4404192)
IC50
97±n/a nM
Citation
 Kettle, JG; Bagal, SK; Bickerton, S; Bodnarchuk, MS; Breed, J; Carbajo, RJ; Cassar, DJ; Chakraborty, A; Cosulich, S; Cumming, I; Davies, M; Eatherton, A; Evans, L; Feron, L; Fillery, S; Gleave, ES; Goldberg, FW; Harlfinger, S; Hanson, L; Howard, M; Howells, R; Jackson, A; Kemmitt, P; Kingston, JK; Lamont, S; Lewis, HJ; Li, S; Liu, L; Ogg, D; Phillips, C; Polanski, R; Robb, G; Robinson, D; Ross, S; Smith, JM; Tonge, M; Whiteley, R; Yang, J; Zhang, L; Zhao, X Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRAS J Med Chem 63:4468-4483 (2020) [PubMed]  Article 
Target
Name:
GTPase KRas
Synonyms:
GTPase KRas, N-terminally processed | K-Ras 2 | KRAS | KRAS2 | Ki-Ras | RASK2 | RASK_HUMAN | c-K-ras | c-Ki-ras
Type:
PROTEIN
Mol. Mass.:
21656.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1476955
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM50527046
Synonyms:
CHEMBL4567284
Type:
Small organic molecule
Emp. Form.:
C24H21ClFN3O3
Mol. Mass.:
453.893
SMILES:
[H][C@@]12COc3cnc4c(C)c(c(Cl)cc4c3N1CCN(C2)C(=O)C=C)-c1c(O)cccc1F |r,wU:1.0,(30.95,-48.11,;29.62,-48.9,;30.96,-49.66,;30.97,-51.2,;29.64,-51.97,;29.65,-53.52,;28.31,-54.3,;26.98,-53.53,;25.64,-54.31,;25.65,-55.85,;24.31,-53.54,;24.31,-51.99,;22.98,-51.22,;25.64,-51.22,;26.97,-51.99,;28.3,-51.21,;28.29,-49.67,;26.95,-48.91,;26.95,-47.37,;28.28,-46.59,;29.61,-47.36,;28.27,-45.05,;26.93,-44.29,;29.6,-44.28,;29.59,-42.74,;22.98,-54.31,;21.65,-53.53,;21.65,-51.99,;20.31,-54.3,;20.31,-55.84,;21.65,-56.61,;22.98,-55.84,;24.31,-56.61,)|
Structure:
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