Reaction Details
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GTPase KRas
Ligand
BDBM50514381
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
53±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:
BDBM50514381
Synonyms:
CHEMBL4516179
Type:
Small organic molecule
Emp. Form.:
C28H29ClFN7O3
Mol. Mass.:
566.026
SMILES:
CC(C)n1ncc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:26.30,(13.29,-42.25,;14.61,-43.03,;14.6,-44.56,;15.95,-42.27,;17.45,-42.58,;18.22,-41.25,;17.18,-40.11,;17.49,-38.61,;15.77,-40.75,;14.44,-39.99,;14.43,-38.45,;15.77,-37.68,;15.77,-36.12,;14.43,-35.36,;14.42,-33.82,;13.1,-36.13,;13.1,-37.68,;11.77,-38.44,;11.77,-39.98,;13.1,-40.75,;11.76,-41.5,;10.44,-37.67,;10.45,-36.12,;9.14,-35.35,;7.79,-36.11,;7.78,-37.65,;9.12,-38.44,;9.11,-39.98,;6.46,-35.33,;6.47,-33.79,;5.12,-36.09,;3.79,-35.31,;17.1,-35.35,;18.44,-36.12,;18.44,-37.66,;19.77,-35.35,;19.76,-33.8,;18.42,-33.03,;17.09,-33.82,;15.75,-33.05,)|
Structure:
