Reaction Details
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GTPase KRas
Ligand
BDBM50514399
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
83±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:
BDBM50514399
Synonyms:
CHEMBL4467518
Type:
Small organic molecule
Emp. Form.:
C29H28ClFN6O3
Mol. Mass.:
563.022
SMILES:
CC(C)c1cccnc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:26.30,(30.46,-30,;31.79,-30.76,;31.8,-32.29,;33.12,-29.98,;34.46,-30.75,;35.79,-29.98,;35.79,-28.43,;34.46,-27.67,;33.13,-28.44,;31.79,-27.67,;31.79,-26.14,;33.13,-25.37,;33.12,-23.81,;31.79,-23.05,;31.78,-21.51,;30.45,-23.82,;30.46,-25.37,;29.13,-26.13,;29.12,-27.67,;30.45,-28.43,;29.12,-29.19,;27.8,-25.36,;27.81,-23.81,;26.5,-23.04,;25.15,-23.8,;25.14,-25.34,;26.48,-26.13,;26.47,-27.66,;23.82,-23.02,;23.83,-21.48,;22.48,-23.78,;21.15,-23,;34.45,-23.04,;35.79,-23.81,;35.79,-25.35,;37.12,-23.04,;37.12,-21.5,;35.77,-20.73,;34.44,-21.51,;33.1,-20.74,)|
Structure:
