Reaction Details
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GTPase KRas
Ligand
BDBM50514403
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
220±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:
BDBM50514403
Synonyms:
CHEMBL4454645
Type:
Small organic molecule
Emp. Form.:
C31H30Cl2N4O2
Mol. Mass.:
561.502
SMILES:
CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1Cl |r,wU:26.30,(52.72,-13.93,;54.06,-14.71,;54.05,-16.25,;55.39,-13.94,;56.73,-14.71,;58.07,-13.94,;58.06,-12.39,;56.73,-11.63,;55.4,-12.4,;54.06,-11.63,;54.06,-10.1,;55.4,-9.33,;55.39,-7.77,;54.06,-7.01,;54.05,-5.47,;52.73,-7.78,;52.73,-9.33,;51.4,-10.09,;51.4,-11.63,;52.73,-12.4,;51.38,-13.16,;50.08,-9.32,;50.09,-7.78,;48.77,-7,;47.43,-7.76,;47.42,-9.3,;48.75,-10.09,;48.75,-11.62,;46.1,-6.98,;46.11,-5.44,;44.76,-7.74,;43.43,-6.96,;56.72,-7.01,;56.71,-5.47,;58.04,-4.69,;59.39,-5.46,;59.39,-7,;58.06,-7.77,;58.06,-9.3,)|
Structure:
