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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 = 'BDBM225973'   
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))
BDBM225973
PNG
(FXR_66)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@@H]2CC[C@H](CC(O)=O)CC2)c(OC)n1 |wD:17.18,27.29,30.33,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;7.59,-2.84,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;2.6,-4.01,;1.57,-5.16,;2.05,-6.62,;1.02,-7.77,;-.49,-7.45,;-.97,-5.98,;.06,-4.84,;4.11,-4.33,;5.44,-3.56,;4.58,-5.8,;6.09,-6.12,;7.12,-4.97,;8.63,-5.29,;9.1,-6.76,;10.61,-7.08,;11.09,-8.54,;12.59,-8.86,;10.05,-9.69,;8.07,-7.9,;6.57,-7.58,;-1.09,-2.64,;-.32,-3.97,;-1.09,-5.3,;-2.63,-2.64,)|
Show InChI InChI=1S/C30H36F2N4O5/c1-40-25-13-12-20(30(35-25)41-2)28-34-23-15-21(31)22(32)16-24(23)36(28)27(18-6-4-3-5-7-18)29(39)33-19-10-8-17(9-11-19)14-26(37)38/h12-13,15-19,27H,3-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,19+,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
D3R
n/an/a 2.08E+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