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PubMed code 23656455

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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))
BDBM50434774
PNG
(CHEMBL2386485)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)[C@@H](O)CC[C@H]21 |r|
Show InChI InChI=1S/C24H38O2/c1-22(2)12-5-13-24(4)20(22)10-14-23(3)18(19(25)8-9-21(23)24)7-6-17-11-15-26-16-17/h11,15-16,18-21,25H,5-10,12-14H2,1-4H3/t18-,19-,20-,21-,23+,24-/m0/s1
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Article
PubMed
n/an/an/an/a 2.50E+4n/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Antagonist activity at FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as inhibition of CDCA-induced transactivation a...


J Med Chem 56: 4701-17 (2013)


Article DOI: 10.1021/jm400419e
BindingDB Entry DOI: 10.7270/Q2HM59TV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50351162
PNG
(CHEMBL1818098 | CHEMBL1818099)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@H]21)=C\OS([O-])(=O)=O |r|
Show InChI InChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/p-1/b19-17+/t20-,21-,22-,24+,25-/m0/s1
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Article
PubMed
n/an/an/an/a 2.40E+4n/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Antagonist activity at FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as inhibition of CDCA-induced transactivation a...


J Med Chem 56: 4701-17 (2013)


Article DOI: 10.1021/jm400419e
BindingDB Entry DOI: 10.7270/Q2HM59TV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50434773
PNG
(CHEMBL2386488)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)[C@H](CCCO)CC[C@H]21 |r|
Show InChI InChI=1S/C27H44O2/c1-25(2)14-6-15-27(4)23(25)12-16-26(3)22(10-8-20-13-18-29-19-20)21(7-5-17-28)9-11-24(26)27/h13,18-19,21-24,28H,5-12,14-17H2,1-4H3/t21-,22+,23+,24+,26-,27+/m1/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 3.00E+4n/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Transactivation of FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as beta-galactosidase activity after 18 hrs by luci...


J Med Chem 56: 4701-17 (2013)


Article DOI: 10.1021/jm400419e
BindingDB Entry DOI: 10.7270/Q2HM59TV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%