Reaction Details Report a problem with these data
Target
GTPase KRas
Ligand
BDBM50527050
Substrate
n/a
Meas. Tech.
ChEMBL_1901970 (CHEMBL4404192)
IC50
70±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
More Info.:
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:
BDBM50527050
Synonyms:
CHEMBL4572730
Type:
Small organic molecule
Emp. Form.:
C24H21ClFN3O4
Mol. Mass.:
469.893
SMILES:
[H][C@@]12COc3cnc4c(OC)c(c(Cl)cc4c3N1CCN(C2)C(=O)C=C)-c1c(O)cccc1F |r,wU:1.0,(51.05,-48.22,;49.73,-49.01,;51.06,-49.76,;51.07,-51.3,;49.74,-52.08,;49.75,-53.63,;48.42,-54.41,;47.08,-53.64,;45.75,-54.42,;45.75,-55.96,;47.09,-56.72,;44.41,-53.65,;44.42,-52.1,;43.08,-51.33,;45.74,-51.33,;47.08,-52.1,;48.41,-51.32,;48.4,-49.78,;47.06,-49.02,;47.05,-47.48,;48.38,-46.7,;49.72,-47.47,;48.37,-45.16,;47.04,-44.4,;49.7,-44.39,;49.69,-42.85,;43.08,-54.42,;41.75,-53.64,;41.75,-52.1,;40.42,-54.41,;40.41,-55.95,;41.76,-56.72,;43.08,-55.95,;44.42,-56.72,)|