Target
GTPase KRas
Ligand
BDBM50527050
Substrate
n/a
Meas. Tech.
ChEMBL_1901970 (CHEMBL4404192)
IC50
70±n/a nM
Citation
 Kettle, JGBagal, SKBickerton, SBodnarchuk, MSBreed, JCarbajo, RJCassar, DJChakraborty, ACosulich, SCumming, IDavies, MEatherton, AEvans, LFeron, LFillery, SGleave, ESGoldberg, FWHarlfinger, SHanson, LHoward, MHowells, RJackson, AKemmitt, PKingston, JKLamont, SLewis, HJLi, SLiu, LOgg, DPhillips, CPolanski, RRobb, GRobinson, DRoss, SSmith, JMTonge, MWhiteley, RYang, JZhang, LZhao, 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:
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,)|
Structure:
Search PDB for entries with ligand similarity: