Reaction Details
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GTPase KRas
Ligand
BDBM50514377
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
101±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:
BDBM50514377
Synonyms:
CHEMBL4517656
Type:
Small organic molecule
Emp. Form.:
C30H28ClFN4O3
Mol. Mass.:
547.02
SMILES:
CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(O)cccc1F |(15.68,-54.49,;17.01,-55.27,;17.01,-56.81,;18.35,-54.5,;19.68,-55.27,;21.02,-54.5,;21.02,-52.95,;19.68,-52.19,;18.35,-52.96,;17.02,-52.2,;17.02,-50.66,;18.36,-49.89,;18.35,-48.34,;17.01,-47.58,;17.01,-46.04,;15.68,-48.34,;15.69,-49.89,;14.36,-50.65,;14.35,-52.19,;15.68,-52.96,;14.34,-53.72,;13.04,-49.88,;13.04,-48.34,;11.73,-47.57,;10.39,-48.32,;10.38,-49.86,;11.71,-50.65,;9.06,-47.55,;9.07,-46.01,;7.72,-48.3,;6.39,-47.53,;19.68,-47.57,;21.01,-48.33,;21.02,-49.87,;22.35,-47.56,;22.34,-46.02,;20.99,-45.25,;19.67,-46.04,;18.33,-45.27,)|
Structure:
