Reaction Details
Report a problem with these data
Report a problem with these dataTarget
GTPase KRas
Ligand
BDBM50514391
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
146±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:
BDBM50514391
Synonyms:
CHEMBL4450041
Type:
Small organic molecule
Emp. Form.:
C30H30ClN5O3
Mol. Mass.:
544.044
SMILES:
CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1O |r,wU:26.30,(15.93,-56.66,;17.26,-57.43,;17.26,-58.97,;18.6,-56.66,;19.93,-57.44,;21.27,-56.66,;21.27,-55.12,;19.93,-54.35,;18.61,-55.12,;17.27,-54.36,;17.27,-52.82,;18.61,-52.05,;18.6,-50.5,;17.26,-49.74,;17.26,-48.2,;15.93,-50.5,;15.94,-52.05,;14.61,-52.81,;14.6,-54.35,;15.93,-55.12,;14.59,-55.88,;13.28,-52.04,;13.29,-50.5,;11.98,-49.73,;10.63,-50.48,;10.62,-52.02,;11.96,-52.81,;11.95,-54.35,;9.3,-49.71,;9.31,-48.16,;7.96,-50.46,;6.63,-49.69,;19.93,-49.73,;19.92,-48.19,;21.25,-47.41,;22.59,-48.18,;22.6,-49.72,;21.27,-50.49,;21.27,-52.03,)|
Structure:
