Reaction Details Report a problem with these data
Target
G-protein coupled bile acid receptor 1
Ligand
BDBM50233510
Substrate
n/a
Meas. Tech.
ChEMBL_1650953 (CHEMBL4000087)
EC50
35180±n/a nM
Citation
 Zhang, X; Wall, M; Sui, Z; Kauffman, J; Hou, C; Chen, C; Du, F; Kirchner, T; Liang, Y; Johnson, DL; Murray, WV; Demarest, K Discovery of Orally Efficacious Tetrahydrobenzimidazoles as TGR5 Agonists for Type 2 Diabetes. ACS Med Chem Lett 8:560-565 (2017) [PubMed]  Article 
Target
Name:
G-protein coupled bile acid receptor 1
Synonyms:
BG37 | GPBAR1 | GPBAR_HUMAN | M-BAR | TGR5 | hBG37 | hGPCR19
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
35260.02
Organism:
Homo sapiens (Human)
Description:
CHO cells transiently transfected with hTGR5.
Residue:
330
Sequence:
MTPNSTGEVPSPIPKGALGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLGSASAAAVPVAMGLGDQRYTAPWRAAAQRCLQGLWGRASRDSPGPSIAYHPSSQSSVDLDLN
  
Inhibitor
Name:
BDBM50233510
Synonyms:
CHEMBL4095058
Type:
Small organic molecule
Emp. Form.:
C27H21Cl2F3N2OS
Mol. Mass.:
549.435
SMILES:
COc1cc(ccc1Cl)C1CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1F |(17.72,-21.36,;17.72,-19.82,;19.05,-19.05,;19.07,-17.51,;20.41,-16.76,;21.74,-17.53,;21.72,-19.07,;20.39,-19.83,;20.39,-21.38,;20.41,-15.21,;19.08,-14.44,;19.1,-12.89,;20.43,-12.14,;21.76,-12.91,;23.23,-12.44,;24.13,-13.7,;25.67,-13.7,;26.44,-12.37,;27.98,-12.37,;28.75,-11.04,;27.99,-9.71,;30.3,-11.05,;31.06,-12.39,;30.28,-13.71,;28.75,-13.7,;27.98,-15.03,;23.21,-14.93,;21.76,-14.45,;23.68,-16.41,;22.65,-17.54,;23.11,-19.01,;24.62,-19.33,;25.08,-20.81,;25.65,-18.2,;25.19,-16.73,;26.22,-15.59,)|
Structure:
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