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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 = 'BDBM225914'   
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))
BDBM225914
PNG
(FXR_2)
Show SMILES Cc1cccc(C)c1Nc1c(nc2cccc(C)n12)-c1c(F)cccc1F |(4.66,-3.37,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;3.23,-7.77,;2.2,-6.62,;.7,-6.94,;2.68,-5.16,;1.65,-4.01,;2.13,-2.55,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;5.4,-4.31,;3.59,-2.07,;-.32,-1.3,;-1.09,-2.64,;-.32,-3.97,;-2.63,-2.64,;-3.4,-1.3,;-2.63,.03,;-1.09,.03,;-.32,1.36,)|
Show InChI InChI=1S/C22H19F2N3/c1-13-7-4-8-14(2)20(13)26-22-21(19-16(23)10-6-11-17(19)24)25-18-12-5-9-15(3)27(18)22/h4-12,26H,1-3H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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AffyNet 
PC cid
PC sid
UniChem
D3R
n/an/a 4.64E+3n/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