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BDBM50101264 CHEMBL298664::[(1R,3R)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymethoxy-3,4-dimethoxy-phenyl)-5-ethoxy-1,3-dihydro-isoindol-2-yl]-acetic acid

SMILES: CCOc1ccc2[C@H](N(CC(O)=O)[C@H](c2c1)c1ccc(OC)c(OC)c1OCC(O)=O)c1ccc2OCOc2c1

InChI Key: InChIKey=AEBFVYQCTDATBZ-SXOMAYOGSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50101264   
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-1 receptor


(Homo sapiens (Human))
BDBM50101264
PNG
(CHEMBL298664 | [(1R,3R)-1-Benzo[1,3]dioxol-5-yl-3-...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@H](c2c1)c1ccc(OC)c(OC)c1OCC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H29NO10/c1-4-37-17-6-7-18-20(12-17)27(19-8-10-22(35-2)29(36-3)28(19)38-14-25(33)34)30(13-24(31)32)26(18)16-5-9-21-23(11-16)40-15-39-21/h5-12,26-27H,4,13-15H2,1-3H3,(H,31,32)(H,33,34)/t26-,27+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 96n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor


Bioorg Med Chem Lett 11: 1737-40 (2001)


BindingDB Entry DOI: 10.7270/Q2B27TJ5
More data for this
Ligand-Target Pair