Reaction Details
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GTPase KRas
Ligand
BDBM50514386
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
8.0±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:
BDBM50514386
Synonyms:
CHEMBL4456801
Type:
Small organic molecule
Emp. Form.:
C32H31ClN6O2
Mol. Mass.:
567.081
SMILES:
CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(C)ccc2[nH]ncc12 |(61.07,-56.45,;62.4,-57.23,;62.4,-58.77,;63.74,-56.45,;65.08,-57.23,;66.41,-56.46,;66.41,-54.91,;65.08,-54.15,;63.75,-54.91,;62.41,-54.15,;62.41,-52.62,;63.75,-51.84,;63.74,-50.29,;62.4,-49.53,;62.4,-47.99,;61.07,-50.3,;61.08,-51.84,;59.75,-52.61,;59.74,-54.14,;61.07,-54.91,;59.73,-55.67,;58.42,-51.83,;58.43,-50.29,;57.11,-49.52,;55.77,-50.27,;55.76,-51.82,;57.1,-52.6,;54.44,-49.5,;54.45,-47.96,;53.1,-50.25,;51.77,-49.48,;65.07,-49.52,;65.06,-47.99,;63.72,-47.24,;66.38,-47.22,;67.72,-47.99,;67.72,-49.52,;68.86,-50.54,;68.24,-51.94,;66.72,-51.79,;66.39,-50.29,)|
Structure:
