Reaction Details
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GTPase KRas
Ligand
BDBM50514404
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
56±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:
BDBM50514404
Synonyms:
CHEMBL4591772
Type:
Small organic molecule
Emp. Form.:
C30H29Cl2N5O2
Mol. Mass.:
562.49
SMILES:
CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1Cl |r,wU:26.30,(59.39,-43.96,;60.73,-44.74,;60.73,-46.28,;62.07,-43.97,;63.4,-44.74,;64.74,-43.97,;64.73,-42.42,;63.4,-41.66,;62.07,-42.43,;60.74,-41.66,;60.73,-40.13,;62.07,-39.36,;62.07,-37.8,;60.73,-37.04,;60.72,-35.5,;59.4,-37.81,;59.4,-39.36,;58.07,-40.12,;58.07,-41.66,;59.4,-42.43,;58.05,-43.19,;56.75,-39.35,;56.76,-37.81,;55.44,-37.03,;54.1,-37.79,;54.09,-39.33,;55.42,-40.12,;55.42,-41.65,;52.77,-37.01,;52.78,-35.47,;51.43,-37.77,;50.1,-36.99,;63.39,-37.04,;63.38,-35.5,;64.71,-34.72,;66.06,-35.49,;66.06,-37.03,;64.73,-37.8,;64.74,-39.33,)|
Structure:
