Reaction Details
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GTPase KRas
Ligand
BDBM50514372
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
25±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:
BDBM50514372
Synonyms:
CHEMBL4464232
Type:
Small organic molecule
Emp. Form.:
C30H29ClFN5O3
Mol. Mass.:
562.034
SMILES:
CCc1cccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:26.30,(12.18,-28.85,;13.51,-29.61,;14.85,-28.83,;16.18,-29.6,;17.52,-28.83,;17.51,-27.28,;16.18,-26.52,;16.18,-24.98,;14.85,-27.28,;13.52,-26.52,;13.51,-24.99,;14.85,-24.21,;14.85,-22.66,;13.51,-21.9,;13.51,-20.36,;12.18,-22.67,;12.18,-24.21,;10.86,-24.98,;10.85,-26.51,;12.18,-27.28,;10.84,-28.03,;9.53,-24.2,;9.54,-22.66,;8.22,-21.89,;6.88,-22.65,;6.87,-24.19,;8.2,-24.98,;8.2,-26.51,;5.55,-21.87,;5.56,-20.33,;4.21,-22.63,;2.88,-21.85,;16.17,-21.89,;17.51,-22.66,;17.52,-24.2,;18.84,-21.89,;18.84,-20.34,;17.49,-19.57,;16.17,-20.36,;14.83,-19.59,)|
Structure:
