Reaction Details
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GTPase KRas
Ligand
BDBM50514389
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
69±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:
BDBM50514389
Synonyms:
CHEMBL4439782
Type:
Small organic molecule
Emp. Form.:
C29H27ClFN5O3
Mol. Mass.:
548.008
SMILES:
CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(O)cccc1F |(53.81,-29.04,;55.14,-29.82,;55.14,-31.36,;56.48,-29.05,;57.82,-29.82,;59.15,-29.05,;59.15,-27.5,;57.82,-26.74,;56.49,-27.5,;55.15,-26.74,;55.15,-25.21,;56.49,-24.43,;56.48,-22.88,;55.15,-22.12,;55.14,-20.58,;53.81,-22.89,;53.82,-24.43,;52.49,-25.2,;52.48,-26.74,;53.81,-27.5,;52.47,-28.26,;51.16,-24.43,;51.17,-22.88,;49.86,-22.11,;48.51,-22.87,;48.5,-24.41,;49.84,-25.2,;47.18,-22.09,;47.2,-20.55,;45.84,-22.85,;44.51,-22.07,;57.81,-22.11,;59.15,-22.88,;59.15,-24.41,;60.48,-22.11,;60.48,-20.57,;59.13,-19.8,;57.8,-20.58,;56.47,-19.82,)|
Structure:
