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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 = 'BDBM225954'   
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))
BDBM225954
PNG
(FXR_44)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(cc3)C#N)n(Cc3ccccc3)c2C1
Show InChI InChI=1S/C29H25FN4O3S/c30-25-8-4-5-9-28(25)38(36,37)33-15-14-24-16-26(29(35)32-18-22-12-10-21(17-31)11-13-22)34(27(24)20-33)19-23-6-2-1-3-7-23/h1-13,16H,14-15,18-20H2,(H,32,35)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
D3R
n/an/a>2.50E+4n/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