Reaction Details
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GTPase KRas
Ligand
BDBM50514382
Substrate
n/a
Meas. Tech.
ChEMBL_1856529 (CHEMBL4357258)
IC50
306±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:
BDBM50514382
Synonyms:
CHEMBL4458945
Type:
Small organic molecule
Emp. Form.:
C29H27ClFN5O3
Mol. Mass.:
548.008
SMILES:
C[C@H]1CN(CCN1c1nc(=O)n(-c2c(C)cccc2C)c2nc(c(Cl)cc12)-c1c(O)cccc1F)C(=O)C=C |r,wU:1.0,(29.12,-41.85,;29.12,-40.32,;27.79,-39.53,;27.8,-37.98,;29.14,-37.23,;30.46,-38,;30.45,-39.55,;31.78,-40.32,;31.77,-41.86,;33.1,-42.63,;33.1,-44.16,;34.44,-41.86,;35.78,-42.63,;35.78,-44.17,;34.46,-44.94,;37.12,-44.93,;38.45,-44.16,;38.44,-42.61,;37.1,-41.85,;37.09,-40.32,;34.44,-40.33,;35.78,-39.55,;35.78,-38,;34.44,-37.24,;34.43,-35.7,;33.1,-38.01,;33.11,-39.55,;37.1,-37.23,;38.44,-38,;38.45,-39.54,;39.78,-37.22,;39.77,-35.68,;38.42,-34.91,;37.1,-35.69,;35.75,-34.93,;26.46,-37.21,;26.48,-35.66,;25.12,-37.97,;23.79,-37.19,)|
Structure:
