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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 = 'BDBM225952'   
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))
BDBM225952
PNG
(FXR_42)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCC(F)(F)CC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H35F2N3O3/c1-36-21-12-13-22(25(18-21)37-2)27-33-23-10-6-7-11-24(23)34(27)26(19-14-16-29(30,31)17-15-19)28(35)32-20-8-4-3-5-9-20/h6-7,10-13,18-20,26H,3-5,8-9,14-17H2,1-2H3,(H,32,35)/t26-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
D3R
n/an/a 45n/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