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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 = 'BDBM225974'   
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))
BDBM225974
PNG
(FXR_67)
Show SMILES OC(=O)C[C@H]1CC[C@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(nc1)-n1cccn1 |wU:4.3,7.10,wD:13.21,(8.86,-12.02,;7.83,-10.88,;8.31,-9.42,;6.33,-11.2,;5.3,-10.06,;3.79,-10.38,;2.76,-9.23,;3.23,-7.77,;4.74,-7.45,;5.77,-8.59,;2.2,-6.62,;2.68,-5.16,;4.19,-4.84,;1.65,-4.01,;.14,-4.33,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-2.39,-3.51,;-.89,-3.19,;2.13,-2.55,;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,;-.32,-1.3,;-1.09,-2.64,;-2.63,-2.64,;-3.4,-1.3,;-2.63,.03,;-1.09,.03,;-4.94,-1.3,;-5.84,-2.55,;-7.31,-2.07,;-7.31,-.53,;-5.84,-.06,)|
Show InChI InChI=1S/C31H34F2N6O3/c32-23-16-25-26(17-24(23)33)39(30(37-25)21-9-12-27(34-18-21)38-14-4-13-35-38)29(20-5-2-1-3-6-20)31(42)36-22-10-7-19(8-11-22)15-28(40)41/h4,9,12-14,16-20,22,29H,1-3,5-8,10-11,15H2,(H,36,42)(H,40,41)/t19-,22+,29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
D3R
n/an/a 3.31E+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