Reaction Details
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GTPase KRas
Ligand
BDBM50514368
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
80±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:
BDBM50514368
Synonyms:
CHEMBL4469638
Type:
Small organic molecule
Emp. Form.:
C30H28ClFN4O2
Mol. Mass.:
531.02
SMILES:
CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1ccccc1F |(13.6,-12.62,;14.94,-13.4,;14.93,-14.94,;16.27,-12.63,;17.6,-13.4,;18.94,-12.63,;18.94,-11.08,;17.6,-10.32,;16.28,-11.08,;14.94,-10.32,;14.94,-8.79,;16.28,-8.01,;16.27,-6.46,;14.94,-5.7,;14.93,-4.16,;13.61,-6.47,;13.61,-8.02,;12.28,-8.78,;12.28,-10.32,;13.61,-11.08,;12.26,-11.84,;10.96,-8.01,;10.97,-6.47,;9.65,-5.69,;8.31,-6.45,;8.3,-7.99,;9.63,-8.78,;6.98,-5.67,;6.99,-4.13,;5.64,-6.43,;4.31,-5.65,;17.6,-5.7,;17.59,-4.16,;18.92,-3.38,;20.26,-4.15,;20.27,-5.69,;18.94,-6.46,;18.94,-7.99,)|
Structure:
