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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50080622'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Endothelin-1 receptor


(RAT)
BDBM50080622
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)NC(C(C)C)c1ccccc1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H34N2O6/c1-19(2)29(20-7-5-4-6-8-20)32-27(34)17-33-16-24(22-11-14-25-26(15-22)39-18-38-25)28(31(35)36)30(33)21-9-12-23(37-3)13-10-21/h4-15,19,24,28-30H,16-18H2,1-3H3,(H,32,34)(H,35,36)/t24-,28-,29?,30+/m1/s1
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PC sid
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Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.


J Med Chem 47: 2750-60 (2004)


Article DOI: 10.1021/jm031041j
BindingDB Entry DOI: 10.7270/Q26T0M3J
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50080622
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](CN1CC(=O)NC(C(C)C)c1ccccc1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H34N2O6/c1-19(2)29(20-7-5-4-6-8-20)32-27(34)17-33-16-24(22-11-14-25-26(15-22)39-18-38-25)28(31(35)36)30(33)21-9-12-23(37-3)13-10-21/h4-15,19,24,28-30H,16-18H2,1-3H3,(H,32,34)(H,35,36)/t24-,28-,29?,30+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor


J Med Chem 42: 3679-89 (1999)


Article DOI: 10.1021/jm990171i
BindingDB Entry DOI: 10.7270/Q2125RVT
More data for this
Ligand-Target Pair