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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 = 'BDBM225988'   
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))
BDBM225988
PNG
(FXR_81)
Show SMILES Cc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(cc1)C(O)=O)c1ccc(Br)cc21
Show InChI InChI=1S/C27H24BrClN2O5S/c1-17-22(29)3-2-4-24(17)37(35,36)30-13-11-27(12-14-30)21-15-20(28)9-10-23(21)31(26(27)34)16-18-5-7-19(8-6-18)25(32)33/h2-10,15H,11-14,16H2,1H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
D3R
n/an/a 2.69E+3n/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