Reaction Details
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GTPase KRas
Ligand
BDBM50514376
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
683±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:
BDBM50514376
Synonyms:
CHEMBL4460809
Type:
Small organic molecule
Emp. Form.:
C30H28ClFN4O2
Mol. Mass.:
531.02
SMILES:
CC(C)c1ccccc1-c1nnc(N2CCN(CC2)C(=O)C=C)c2cc(Cl)c(cc12)-c1c(O)cccc1F |(35.01,-40.97,;36.34,-41.74,;36.34,-43.29,;37.68,-40.97,;39.01,-41.75,;40.35,-40.97,;40.35,-39.43,;39.01,-38.67,;37.68,-39.43,;36.35,-38.67,;35.01,-39.43,;33.68,-38.66,;33.69,-37.12,;32.36,-36.35,;32.37,-34.81,;31.06,-34.04,;29.71,-34.79,;29.7,-36.34,;31.04,-37.12,;28.38,-34.02,;28.39,-32.48,;27.04,-34.77,;25.71,-34,;35.02,-36.36,;35.01,-34.81,;36.34,-34.05,;36.34,-32.51,;37.68,-34.81,;37.69,-36.36,;36.35,-37.13,;39.01,-34.04,;40.35,-34.8,;40.35,-36.34,;41.68,-34.03,;41.67,-32.49,;40.33,-31.72,;39,-32.5,;37.66,-31.74,)|
Structure:
