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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 = 'BDBM225972'   
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))
BDBM225972
PNG
(FXR_65)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl |(11.81,8.78,;13.28,9.25,;13.6,10.76,;14.42,8.22,;15.93,8.54,;16.7,7.21,;15.67,6.07,;14.26,6.69,;12.93,5.92,;11.59,6.69,;10.26,5.92,;10.26,4.38,;8.92,3.61,;7.59,4.38,;7.59,5.92,;6.26,6.69,;8.92,6.69,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;1.65,5.55,;3.59,3.61,;4.92,4.38,;1.65,.13,;2.68,-1.01,;.14,-.19,;15.99,4.56,;17.45,4.08,;18.6,5.11,;17.77,2.58,;16.63,1.55,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|
Show InChI InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
D3R
n/an/a 94n/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
3D
3D Structure (crystal)