Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544014' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544014
(CHEMBL4637834)Show SMILES CCCC(CCC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(12.15,-5.82,;13.68,-5.65,;14.58,-6.89,;16.11,-6.73,;16.73,-5.33,;15.82,-4.09,;16.44,-2.68,;17.02,-7.98,;16.55,-9.44,;17.79,-10.35,;19.03,-9.44,;20.53,-9.75,;21.56,-8.6,;21.08,-7.14,;19.58,-6.83,;18.56,-7.98,;22.1,-5.99,;23.61,-6.3,;21.62,-4.52,;15.08,-9.92,;14.75,-11.43,;13.3,-11.91,;12.15,-10.87,;10.68,-11.35,;9.54,-10.31,;8.07,-10.8,;7.6,-12.26,;6.05,-12.26,;5.58,-10.8,;6.82,-9.89,;6.81,-8.34,;8.15,-7.57,;9.49,-8.34,;8.15,-6.01,;6.81,-5.25,;5.48,-6.02,;5.47,-7.57,;4.14,-8.34,;8.5,-13.5,;7.87,-14.91,;10.03,-13.34,;12.46,-9.37,;13.93,-8.89,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-5-8-23(9-6-2)39-29-18-22(34(40)41)14-17-28(29)37-33(39)21-12-15-24(16-13-21)42-19-25-31(38-43-32(25)20(3)4)30-26(35)10-7-11-27(30)36/h7,10-18,20,23H,5-6,8-9,19H2,1-4H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50544014
(CHEMBL4637834)Show SMILES CCCC(CCC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(12.15,-5.82,;13.68,-5.65,;14.58,-6.89,;16.11,-6.73,;16.73,-5.33,;15.82,-4.09,;16.44,-2.68,;17.02,-7.98,;16.55,-9.44,;17.79,-10.35,;19.03,-9.44,;20.53,-9.75,;21.56,-8.6,;21.08,-7.14,;19.58,-6.83,;18.56,-7.98,;22.1,-5.99,;23.61,-6.3,;21.62,-4.52,;15.08,-9.92,;14.75,-11.43,;13.3,-11.91,;12.15,-10.87,;10.68,-11.35,;9.54,-10.31,;8.07,-10.8,;7.6,-12.26,;6.05,-12.26,;5.58,-10.8,;6.82,-9.89,;6.81,-8.34,;8.15,-7.57,;9.49,-8.34,;8.15,-6.01,;6.81,-5.25,;5.48,-6.02,;5.47,-7.57,;4.14,-8.34,;8.5,-13.5,;7.87,-14.91,;10.03,-13.34,;12.46,-9.37,;13.93,-8.89,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-5-8-23(9-6-2)39-29-18-22(34(40)41)14-17-28(29)37-33(39)21-12-15-24(16-13-21)42-19-25-31(38-43-32(25)20(3)4)30-26(35)10-7-11-27(30)36/h7,10-18,20,23H,5-6,8-9,19H2,1-4H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
Hiroshima International University
Curated by ChEMBL
| Assay Description
Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115512
BindingDB Entry DOI: 10.7270/Q20G3PQ8 |
More data for this
Ligand-Target Pair | |
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