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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 = 'BDBM225997'   
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))
BDBM225997
PNG
(FXR_90)
Show SMILES CCOC(=O)c1ccc(CCNC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C28H28N4O5S2/c1-2-37-28(34)21-12-10-20(11-13-21)14-16-29-27(33)26-23-19-31(39(35,36)25-9-6-18-38-25)17-15-24(23)30-32(26)22-7-4-3-5-8-22/h3-13,18H,2,14-17,19H2,1H3,(H,29,33)
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