Reaction Details
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GTPase KRas
Ligand
BDBM50514393
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
11±n/a nM
Citation
Lanman, BA; Allen, JR; Allen, JG; Amegadzie, AK; Ashton, KS; Booker, SK; Chen, JJ; Chen, N; Frohn, MJ; Goodman, G; Kopecky, DJ; Liu, L; Lopez, P; Low, JD; Ma, V; Minatti, AE; Nguyen, TT; Nishimura, N; Pickrell, AJ; Reed, AB; Shin, Y; Siegmund, AC; Tamayo, NA; Tegley, CM; Walton, MC; Wang, HL; Wurz, RP; Xue, M; Yang, KC; Achanta, P; Bartberger, MD; Canon, J; Hollis, LS; McCarter, JD; Mohr, C; Rex, K; Saiki, AY; San Miguel, T; Volak, LP; Wang, KH; Whittington, DA; Zech, SG; Lipford, JR; Cee, VJ Discovery of a Covalent Inhibitor of KRAS J Med Chem 63:52-65 (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:
BDBM50514393
Synonyms:
CHEMBL4539214
Type:
Small organic molecule
Emp. Form.:
C30H30ClFN6O3
Mol. Mass.:
577.049
SMILES:
CC(C)c1nccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(30.05,-14.2,;31.38,-14.97,;31.39,-16.5,;32.71,-14.19,;34.04,-14.96,;35.37,-14.18,;35.36,-12.64,;34.03,-11.88,;34.01,-10.35,;32.7,-12.65,;31.37,-11.89,;31.36,-10.36,;32.71,-9.58,;32.7,-8.03,;31.36,-7.26,;31.36,-5.72,;30.03,-8.03,;30.03,-9.58,;28.7,-10.35,;28.7,-11.88,;30.03,-12.65,;28.69,-13.41,;27.37,-9.57,;27.38,-8.03,;26.06,-7.25,;24.72,-8.01,;24.71,-9.56,;26.05,-10.34,;26.04,-11.88,;23.39,-7.23,;23.4,-5.69,;22.05,-7.99,;20.71,-7.21,;34.03,-7.26,;35.37,-8.02,;35.37,-9.56,;36.7,-7.25,;36.7,-5.71,;35.35,-4.94,;34.02,-5.72,;32.68,-4.95,)|
Structure:
