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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM225948'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))
BDBM225948
PNG
(FXR_38)
Show SMILES COC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cccs3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C25H23BrN2O5S2/c1-33-23(29)18-6-4-17(5-7-18)16-28-21-9-8-19(26)15-20(21)25(24(28)30)10-12-27(13-11-25)35(31,32)22-3-2-14-34-22/h2-9,14-15H,10-13,16H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
D3R
n/an/a>1.00E+5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)

More data for this
Ligand-Target Pair