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BDBM50304497 2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl}-2,3-dimethoxyphenoxy)ethyl 4-methylbenzenesulfonate::CHEMBL593928

SMILES: COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1

InChI Key: InChIKey=PAWQUQKYUGKVJI-UHFFFAOYSA-N

Data: 2 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50304497   
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
Endothelin B receptor


(Mus musculus)
BDBM50304497
PNG
(2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.26n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304497
PNG
(2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.26n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair