Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50355024' 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)) | BDBM50355024
(CHEMBL1835050)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl |(25.45,-37.97,;25.13,-39.48,;23.67,-39.96,;26.28,-40.51,;27.79,-40.18,;28.56,-41.51,;27.54,-42.66,;26.13,-42.04,;24.8,-42.82,;23.46,-42.05,;22.13,-42.83,;22.13,-44.38,;20.8,-45.15,;19.46,-44.38,;19.47,-42.83,;20.79,-42.06,;18.13,-45.14,;18.09,-46.68,;16.73,-47.41,;15.43,-46.61,;13.96,-47.06,;13.08,-45.79,;14.01,-44.57,;15.46,-45.08,;16.82,-44.34,;11.54,-45.76,;10.8,-44.41,;10.74,-47.08,;27.86,-44.16,;29.32,-44.62,;30.46,-43.58,;29.65,-46.12,;28.51,-47.17,;27.04,-46.7,;26.72,-45.19,;25.25,-44.72,)| Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay |
Bioorg Med Chem Lett 21: 6154-60 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640 |
More data for this Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50355024
(CHEMBL1835050)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl |(25.45,-37.97,;25.13,-39.48,;23.67,-39.96,;26.28,-40.51,;27.79,-40.18,;28.56,-41.51,;27.54,-42.66,;26.13,-42.04,;24.8,-42.82,;23.46,-42.05,;22.13,-42.83,;22.13,-44.38,;20.8,-45.15,;19.46,-44.38,;19.47,-42.83,;20.79,-42.06,;18.13,-45.14,;18.09,-46.68,;16.73,-47.41,;15.43,-46.61,;13.96,-47.06,;13.08,-45.79,;14.01,-44.57,;15.46,-45.08,;16.82,-44.34,;11.54,-45.76,;10.8,-44.41,;10.74,-47.08,;27.86,-44.16,;29.32,-44.62,;30.46,-43.58,;29.65,-46.12,;28.51,-47.17,;27.04,-46.7,;26.72,-45.19,;25.25,-44.72,)| Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | n/a | n/a | 670 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w... |
Bioorg Med Chem Lett 21: 6154-60 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.034 BindingDB Entry DOI: 10.7270/Q2SB4640 |
More data for this Ligand-Target Pair | |