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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 = 'BDBM225959'   
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))
BDBM225959
PNG
(FXR_49)
Show SMILES CC(=O)c1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C25H22N4O4S2/c1-17(30)18-9-11-19(12-10-18)26-25(31)24-21-16-28(35(32,33)23-8-5-15-34-23)14-13-22(21)27-29(24)20-6-3-2-4-7-20/h2-12,15H,13-14,16H2,1H3,(H,26,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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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