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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 = 'BDBM225982'   
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))
BDBM225982
PNG
(FXR_75)
Show SMILES Brc1ccc2N(Cc3ccncc3)C(=O)C3(CCN(CC3)S(=O)(=O)c3cccs3)c2c1
Show InChI InChI=1S/C22H20BrN3O3S2/c23-17-3-4-19-18(14-17)22(21(27)26(19)15-16-5-9-24-10-6-16)7-11-25(12-8-22)31(28,29)20-2-1-13-30-20/h1-6,9-10,13-14H,7-8,11-12,15H2
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>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