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BDBM50297941 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid::3-[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1-benzothien-2-yl]benzoic acid::CHEMBL558143

SMILES: CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=WPHVYHBQJIXGIJ-UHFFFAOYSA-N

Data: 2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50297941   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50297941
PNG
(3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)iso...)
Show SMILES CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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MMDB
PDB
Article
PubMed
n/an/an/an/a 63n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells


Bioorg Med Chem Lett 19: 4733-9 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50297941
PNG
(3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)iso...)
Show SMILES CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 140n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay


Bioorg Med Chem Lett 19: 4733-9 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)