Ki Summary

Reaction Details

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Target

GTPase KRas

Ligand

BDBM50514397

Substrate

n/a

Meas. Tech.

ChEMBL_1856530 (CHEMBL4357259)

IC50

128±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.:

Get all data from this article, Assay Method

Target

Name:

GTPase KRas

Synonyms:

Type:

PROTEIN

Mol. Mass.:

21656.10

Organism:

Homo sapiens (Human)

Description:

ChEMBL_1476955

Residue:

189

Sequence:

MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM

Inhibitor

Name:

BDBM50514397

Synonyms:

CHEMBL4441771

Type:

Small organic molecule

Emp. Form.:

C29H29F2N7O3

Mol. Mass.:

561.5825

SMILES:

CC(C)c1ncnc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(68.4,-31.34,;69.73,-32.1,;69.74,-33.64,;71.06,-31.33,;72.39,-32.09,;73.72,-31.32,;73.71,-29.77,;72.38,-29.02,;72.36,-27.48,;71.05,-29.79,;69.72,-29.03,;69.72,-27.49,;71.06,-26.72,;71.05,-25.16,;69.71,-24.4,;69.71,-22.86,;68.38,-25.17,;68.38,-26.72,;67.05,-27.48,;67.05,-29.02,;68.38,-29.79,;67.04,-30.54,;65.73,-26.71,;65.74,-25.16,;64.42,-24.39,;63.07,-25.15,;63.06,-26.69,;64.4,-27.48,;64.39,-29.02,;61.74,-24.37,;61.75,-22.83,;60.4,-25.13,;59.06,-24.35,;72.38,-24.39,;73.72,-25.16,;73.72,-26.7,;75.05,-24.39,;75.05,-22.84,;73.7,-22.07,;72.37,-22.86,;71.03,-22.09,)|

Structure: