Reaction Details
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GTPase KRas
Ligand
BDBM50514395
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
38±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:
BDBM50514395
Synonyms:
CHEMBL4527861
Type:
Small organic molecule
Emp. Form.:
C29H29ClFN7O3
Mol. Mass.:
578.037
SMILES:
CC(C)c1ncnc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(67.26,-14.35,;68.59,-15.11,;68.6,-16.65,;69.92,-14.34,;71.25,-15.1,;72.58,-14.33,;72.57,-12.78,;71.24,-12.03,;71.23,-10.49,;69.91,-12.8,;68.58,-12.04,;68.58,-10.5,;69.92,-9.73,;69.91,-8.17,;68.57,-7.41,;68.57,-5.87,;67.24,-8.18,;67.24,-9.73,;65.91,-10.49,;65.91,-12.03,;67.24,-12.8,;65.9,-13.55,;64.59,-9.72,;64.6,-8.17,;63.28,-7.4,;61.93,-8.16,;61.92,-9.7,;63.26,-10.49,;63.25,-12.03,;60.6,-7.38,;60.61,-5.84,;59.26,-8.14,;57.93,-7.36,;71.24,-7.4,;72.58,-8.17,;72.58,-9.71,;73.91,-7.4,;73.91,-5.85,;72.56,-5.08,;71.23,-5.87,;69.89,-5.1,)|
Structure:
