Reaction Details
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GTPase KRas
Ligand
BDBM50514394
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
65±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:
BDBM50514394
Synonyms:
CHEMBL4578214
Type:
Small organic molecule
Emp. Form.:
C30H30ClFN6O3
Mol. Mass.:
577.049
SMILES:
CC(C)c1ccnc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(49.04,-14.69,;50.37,-15.46,;50.38,-16.99,;51.7,-14.69,;53.03,-15.45,;54.36,-14.67,;54.35,-13.13,;53.01,-12.37,;53,-10.84,;51.69,-13.14,;50.36,-12.38,;50.35,-10.85,;51.69,-10.07,;51.69,-8.52,;50.35,-7.75,;50.35,-6.21,;49.02,-8.52,;49.02,-10.07,;47.69,-10.84,;47.68,-12.37,;49.02,-13.14,;47.68,-13.9,;46.36,-10.06,;46.37,-8.52,;45.05,-7.74,;43.71,-8.5,;43.7,-10.05,;45.03,-10.83,;45.03,-12.37,;42.38,-7.72,;42.39,-6.18,;41.03,-8.48,;39.7,-7.7,;53.02,-7.75,;54.36,-8.51,;54.36,-10.05,;55.69,-7.74,;55.69,-6.2,;54.34,-5.43,;53.01,-6.21,;51.67,-5.44,)|
Structure:
