Reaction Details
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GTPase KRas
Ligand
BDBM50514396
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
90±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:
BDBM50514396
Synonyms:
CHEMBL4452622
Type:
Small organic molecule
Emp. Form.:
C31H31F2N5O3
Mol. Mass.:
559.6063
SMILES:
CC(C)c1cccc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(12.69,-31.3,;14.02,-32.06,;14.03,-33.6,;15.35,-31.29,;16.68,-32.05,;18.01,-31.28,;18,-29.73,;16.67,-28.97,;16.66,-27.44,;15.34,-29.75,;14.01,-28.99,;14.01,-27.45,;15.35,-26.67,;15.34,-25.12,;14,-24.36,;14,-22.82,;12.67,-25.13,;12.67,-26.67,;11.34,-27.44,;11.34,-28.98,;12.67,-29.75,;11.33,-30.5,;10.02,-26.67,;10.02,-25.12,;8.71,-24.35,;7.36,-25.1,;7.35,-26.65,;8.69,-27.44,;8.68,-28.97,;6.03,-24.33,;6.04,-22.78,;4.69,-25.08,;3.35,-24.31,;16.67,-24.35,;18.01,-25.12,;18.02,-26.66,;19.34,-24.34,;19.34,-22.8,;17.99,-22.03,;16.66,-22.81,;15.32,-22.05,)|
Structure:
