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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 = 'BDBM225945'   
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))
BDBM225945
PNG
(FXR_35)
Show SMILES OS(=O)(=O)O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |wU:5.4,14.22,wD:8.11,(-8.64,-4.9,;-9.78,-5.93,;-10.81,-4.79,;-10.93,-6.96,;-8.75,-7.08,;-7.25,-6.76,;-6.77,-5.29,;-5.26,-4.97,;-4.23,-6.12,;-4.71,-7.58,;-6.21,-7.9,;-2.73,-5.8,;-2.25,-4.33,;-3.28,-3.19,;-.74,-4.01,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;2.35,-7.45,;.84,-7.77,;-.19,-6.62,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;5.2,.24,;3.86,-2.07,;5.2,-2.84,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-5.02,-2.64,;-5.79,-1.3,;-7.33,-1.3,;-5.02,.03,;-3.48,.03,)|
Show InChI InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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KEGG
PC cid
PC sid
UniChem
D3R
n/an/a 175n/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