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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 = 'BDBM225958'   
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))
BDBM225958
PNG
(FXR_48)
Show SMILES CCOC(=O)Cc1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C27H26N4O5S2/c1-2-36-24(32)17-19-10-12-20(13-11-19)28-27(33)26-22-18-30(38(34,35)25-9-6-16-37-25)15-14-23(22)29-31(26)21-7-4-3-5-8-21/h3-13,16H,2,14-15,17-18H2,1H3,(H,28,33)
PDB
MMDB

NCI pathway
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KEGG

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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