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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 = 'BDBM225975'   
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))
BDBM225975
PNG
(FXR_68)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](CC2)C(O)=O)c(OC)n1 |wU:17.18,27.29,30.36,(-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,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;3.4,-8.4,;2.37,-7.25,;.14,-4.33,;-.89,-3.19,;-.33,-5.8,;.7,-6.94,;2.2,-6.62,;3.23,-7.77,;2.76,-9.23,;1.25,-9.55,;.22,-8.41,;3.79,-10.38,;5.3,-10.06,;3.31,-11.84,;-1.09,-2.64,;-.32,-3.97,;-1.09,-5.3,;-2.63,-2.64,)|
Show InChI InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17-,18+,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
D3R
n/an/a 1.09E+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