Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50355020' 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)) | BDBM50355020
(CHEMBL1835046)Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(46.86,-16.34,;46.54,-17.84,;45.08,-18.32,;47.69,-18.87,;49.2,-18.54,;49.97,-19.87,;48.95,-21.02,;47.54,-20.4,;46.21,-21.18,;44.87,-20.41,;43.54,-21.19,;43.55,-22.74,;42.21,-23.51,;40.88,-22.74,;39.54,-23.51,;38.21,-22.74,;38.22,-21.2,;36.89,-20.43,;35.55,-21.2,;35.55,-22.74,;34.42,-23.78,;35.05,-25.17,;36.57,-25.01,;36.89,-23.51,;34.28,-26.52,;32.74,-26.52,;35.06,-27.85,;40.88,-21.19,;42.21,-20.42,;49.27,-22.53,;50.73,-22.99,;51.87,-21.95,;51.07,-24.49,;49.92,-25.53,;48.45,-25.06,;48.13,-23.56,;46.66,-23.08,)| Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(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
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 990 | 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)) | BDBM50355020
(CHEMBL1835046)Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(46.86,-16.34,;46.54,-17.84,;45.08,-18.32,;47.69,-18.87,;49.2,-18.54,;49.97,-19.87,;48.95,-21.02,;47.54,-20.4,;46.21,-21.18,;44.87,-20.41,;43.54,-21.19,;43.55,-22.74,;42.21,-23.51,;40.88,-22.74,;39.54,-23.51,;38.21,-22.74,;38.22,-21.2,;36.89,-20.43,;35.55,-21.2,;35.55,-22.74,;34.42,-23.78,;35.05,-25.17,;36.57,-25.01,;36.89,-23.51,;34.28,-26.52,;32.74,-26.52,;35.06,-27.85,;40.88,-21.19,;42.21,-20.42,;49.27,-22.53,;50.73,-22.99,;51.87,-21.95,;51.07,-24.49,;49.92,-25.53,;48.45,-25.06,;48.13,-23.56,;46.66,-23.08,)| Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(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
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 190 | 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 | |