Reaction Details
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GTPase KRas
Ligand
BDBM50514369
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
117±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:
BDBM50514369
Synonyms:
CHEMBL4467413
Type:
Small organic molecule
Emp. Form.:
C31H31ClFN5O3
Mol. Mass.:
576.061
SMILES:
C[C@H]1CN(CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C |r,wU:1.0,(33.78,-12.93,;33.79,-11.4,;32.46,-10.61,;32.46,-9.07,;33.81,-8.31,;35.13,-9.09,;35.12,-10.63,;36.44,-11.4,;36.44,-12.94,;37.77,-13.71,;36.43,-14.46,;39.1,-12.95,;40.44,-13.71,;41.77,-12.94,;43.1,-13.7,;43.11,-15.25,;41.77,-16.03,;40.43,-15.25,;39.1,-16.03,;37.77,-15.27,;39.11,-17.56,;37.77,-16.78,;39.1,-11.41,;40.44,-10.64,;40.43,-9.08,;39.1,-8.32,;39.09,-6.78,;37.77,-9.09,;37.77,-10.64,;41.76,-8.32,;43.1,-9.08,;43.1,-10.62,;44.43,-8.31,;44.43,-6.77,;43.08,-6,;41.75,-6.78,;40.41,-6.02,;31.13,-8.29,;31.15,-6.75,;29.79,-9.05,;28.46,-8.27,)|
Structure:
