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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 = 'BDBM225993'   
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))
BDBM225993
PNG
(FXR_86)
Show SMILES CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(cc1)C(O)=O)c1ccc(Br)cc21
Show InChI InChI=1S/C27H25BrN2O7S2/c1-38(34,35)23-4-2-3-5-24(23)39(36,37)29-14-12-27(13-15-29)21-16-20(28)10-11-22(21)30(26(27)33)17-18-6-8-19(9-7-18)25(31)32/h2-11,16H,12-15,17H2,1H3,(H,31,32)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
D3R
n/an/a 1.88E+4n/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