Ki Summary

Reaction Details

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Target

GTPase KRas

Ligand

BDBM50514370

Substrate

n/a

Meas. Tech.

ChEMBL_1856530 (CHEMBL4357259)

IC50

36±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:

BDBM50514370

Synonyms:

CHEMBL4588277

Type:

Small organic molecule

Emp. Form.:

C31H29ClFN7O3

Mol. Mass.:

602.058

SMILES:

C[C@H]1CN(CCN1c1nc(=O)n(-c2c(ncnc2C2CC2)C2CC2)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C |r,wU:1.0,(9.94,-54.34,;9.95,-52.81,;8.61,-52.02,;8.62,-50.47,;9.97,-49.71,;11.29,-50.49,;11.28,-52.03,;12.61,-52.81,;12.6,-54.35,;13.93,-55.12,;13.93,-56.66,;15.28,-54.36,;16.61,-55.12,;16.62,-56.66,;17.95,-57.43,;19.29,-56.65,;19.27,-55.1,;17.94,-54.35,;17.93,-52.81,;18.68,-51.48,;17.14,-51.49,;15.29,-57.44,;13.75,-57.44,;14.53,-58.77,;15.27,-52.82,;16.62,-52.04,;16.61,-50.49,;15.27,-49.72,;15.26,-48.18,;13.93,-50.49,;13.94,-52.04,;17.94,-49.71,;19.28,-50.48,;20.61,-51.25,;20.62,-49.71,;20.61,-48.16,;19.26,-47.39,;17.93,-48.18,;16.59,-47.41,;7.29,-49.69,;7.3,-48.15,;5.94,-50.45,;4.61,-49.67,)|

Structure: