Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50355022' 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)) | BDBM50355022
(CHEMBL1833985)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(4.85,-36.74,;4.54,-38.24,;3.07,-38.73,;5.69,-39.27,;7.19,-38.94,;7.97,-40.27,;6.94,-41.42,;5.53,-40.8,;4.2,-41.58,;2.86,-40.81,;1.53,-41.59,;1.54,-43.14,;.2,-43.91,;-1.13,-43.14,;-1.13,-41.6,;.2,-40.82,;-2.46,-43.91,;-2.5,-45.44,;-3.86,-46.17,;-5.17,-45.38,;-6.64,-45.82,;-7.52,-44.56,;-6.59,-43.33,;-5.13,-43.84,;-3.78,-43.1,;-9.06,-44.52,;-9.8,-43.17,;-9.87,-45.83,;7.27,-42.93,;8.73,-43.39,;9.86,-42.35,;9.06,-44.89,;7.92,-45.93,;6.45,-45.46,;6.12,-43.96,;4.66,-43.48,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | 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 | 140 | 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)) | BDBM50355022
(CHEMBL1833985)Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(4.85,-36.74,;4.54,-38.24,;3.07,-38.73,;5.69,-39.27,;7.19,-38.94,;7.97,-40.27,;6.94,-41.42,;5.53,-40.8,;4.2,-41.58,;2.86,-40.81,;1.53,-41.59,;1.54,-43.14,;.2,-43.91,;-1.13,-43.14,;-1.13,-41.6,;.2,-40.82,;-2.46,-43.91,;-2.5,-45.44,;-3.86,-46.17,;-5.17,-45.38,;-6.64,-45.82,;-7.52,-44.56,;-6.59,-43.33,;-5.13,-43.84,;-3.78,-43.1,;-9.06,-44.52,;-9.8,-43.17,;-9.87,-45.83,;7.27,-42.93,;8.73,-43.39,;9.86,-42.35,;9.06,-44.89,;7.92,-45.93,;6.45,-45.46,;6.12,-43.96,;4.66,-43.48,)| Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | 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 | 210 | 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 | |