Ki Summary

Reaction Details

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Target

GTPase KRas

Ligand

BDBM50514405

Substrate

n/a

Meas. Tech.

ChEMBL_1856530 (CHEMBL4357259)

IC50

442±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:

BDBM50514405

Synonyms:

CHEMBL4438343

Type:

Small organic molecule

Emp. Form.:

C32H30ClF3N4O2

Mol. Mass.:

595.054

SMILES:

CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1C(F)(F)F |r,wU:26.30,(14.21,-28.03,;15.55,-28.81,;15.54,-30.35,;16.88,-28.04,;18.22,-28.81,;19.55,-28.04,;19.55,-26.49,;18.22,-25.73,;16.89,-26.49,;15.55,-25.73,;15.55,-24.2,;16.89,-23.42,;16.88,-21.87,;15.55,-21.11,;15.54,-19.57,;14.22,-21.88,;14.22,-23.42,;12.89,-24.19,;12.88,-25.72,;14.21,-26.49,;12.87,-27.25,;11.57,-23.41,;11.57,-21.87,;10.26,-21.1,;8.91,-21.85,;8.9,-23.4,;10.24,-24.19,;10.23,-25.72,;7.58,-21.08,;7.6,-19.54,;6.24,-21.84,;4.91,-21.06,;18.21,-21.1,;18.2,-19.57,;19.53,-18.78,;20.88,-19.55,;20.88,-21.1,;19.55,-21.87,;19.55,-23.4,;18.23,-24.17,;20.88,-24.16,;19.55,-24.93,)|

Structure: