Reaction Details
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GTPase KRas
Ligand
BDBM50514392
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
81±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:
BDBM50514392
Synonyms:
CHEMBL4573279
Type:
Small organic molecule
Emp. Form.:
C27H26ClFN6O3S
Mol. Mass.:
569.05
SMILES:
CC(C)c1ncsc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:25.29,(68.93,-30.64,;70.25,-31.42,;70.24,-32.95,;71.59,-30.66,;73.09,-30.98,;73.85,-29.64,;72.82,-28.5,;71.41,-29.14,;70.08,-28.38,;70.07,-26.84,;71.41,-26.07,;71.41,-24.51,;70.07,-23.75,;70.06,-22.21,;68.74,-24.52,;68.74,-26.07,;67.41,-26.83,;67.4,-28.37,;68.74,-29.14,;67.4,-29.89,;66.08,-26.06,;66.09,-24.51,;64.77,-23.74,;63.43,-24.5,;63.42,-26.04,;64.76,-26.83,;64.75,-28.37,;62.1,-23.72,;62.11,-22.18,;60.76,-24.48,;59.42,-23.7,;72.74,-23.74,;74.08,-24.51,;74.08,-26.05,;75.41,-23.74,;75.4,-22.19,;74.06,-21.42,;72.73,-22.21,;71.39,-21.44,)|
Structure:
