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BDBM50258712 3-(4-((3-(tert-butoxymethyl)-5-isopropylisoxazol-4-yl)methoxy)-2-chlorostyryl)benzoic acid::CHEMBL513475

SMILES: CC(C)c1onc(COC(C)(C)C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1

InChI Key: InChIKey=DZYAVCZWDRKSCB-MDZDMXLPSA-N

Data: 2 EC50

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 = 50258712   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))
BDBM50258712
PNG
(3-(4-((3-(tert-butoxymethyl)-5-isopropylisoxazol-4...)
Show SMILES CC(C)c1onc(COC(C)(C)C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C27H30ClNO5/c1-17(2)25-22(24(29-34-25)16-33-27(3,4)5)15-32-21-12-11-19(23(28)14-21)10-9-18-7-6-8-20(13-18)26(30)31/h6-14,17H,15-16H2,1-5H3,(H,30,31)/b10-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 600n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay


Bioorg Med Chem Lett 19: 2969-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.047
BindingDB Entry DOI: 10.7270/Q2JH3M27
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258712
PNG
(3-(4-((3-(tert-butoxymethyl)-5-isopropylisoxazol-4...)
Show SMILES CC(C)c1onc(COC(C)(C)C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C27H30ClNO5/c1-17(2)25-22(24(29-34-25)16-33-27(3,4)5)15-32-21-12-11-19(23(28)14-21)10-9-18-7-6-8-20(13-18)26(30)31/h6-14,17H,15-16H2,1-5H3,(H,30,31)/b10-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 660n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay


Bioorg Med Chem Lett 19: 2969-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.047
BindingDB Entry DOI: 10.7270/Q2JH3M27
More data for this
Ligand-Target Pair