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PubMed code 12852756

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))
BDBM50069571
PNG
(3-Benzo[1,3]dioxol-5-yl-1-benzo[1,2,5]thiadiazol-5...)
Show SMILES COc1cc2c(c(C(O)=O)n(Cc3ccc4nsnc4c3)c2cc1OC)-c1ccc2OCOc2c1
Show InChI InChI=1S/C25H19N3O6S/c1-31-20-9-15-18(10-21(20)32-2)28(11-13-3-5-16-17(7-13)27-35-26-16)24(25(29)30)23(15)14-4-6-19-22(8-14)34-12-33-19/h3-10H,11-12H2,1-2H3,(H,29,30)
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Article
PubMed
n/an/a 33n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Potency of the compound at Endothelin A receptor was determined


J Med Chem 46: 3257-74 (2003)


Article DOI: 10.1021/jm0300429
BindingDB Entry DOI: 10.7270/Q2W37VQ4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50069573
PNG
(3-Benzo[1,3]dioxol-5-yl-1-benzo[1,2,5]thiadiazol-5...)
Show SMILES CCCOc1ccc2n(Cc3ccc4nsnc4c3)c(C(O)=O)c(-c3ccc4OCOc4c3)c2c1
Show InChI InChI=1S/C26H21N3O5S/c1-2-9-32-17-5-7-21-18(12-17)24(16-4-8-22-23(11-16)34-14-33-22)25(26(30)31)29(21)13-15-3-6-19-20(10-15)28-35-27-19/h3-8,10-12H,2,9,13-14H2,1H3,(H,30,31)
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Article
PubMed
n/an/a 97n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Potency of the compound at Endothelin A receptor was determined


J Med Chem 46: 3257-74 (2003)


Article DOI: 10.1021/jm0300429
BindingDB Entry DOI: 10.7270/Q2W37VQ4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50069565
PNG
(3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmet...)
Show SMILES COc1cc2c(c(C(O)=O)n(Cc3ccc4OCOc4c3)c2cc1OC)-c1ccc2OCOc2c1
Show InChI InChI=1S/C26H21NO8/c1-30-20-9-16-17(10-21(20)31-2)27(11-14-3-5-18-22(7-14)34-12-32-18)25(26(28)29)24(16)15-4-6-19-23(8-15)35-13-33-19/h3-10H,11-13H2,1-2H3,(H,28,29)
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PubMed
n/an/a 150n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Potency of the compound at Endothelin A receptor was determined


J Med Chem 46: 3257-74 (2003)


Article DOI: 10.1021/jm0300429
BindingDB Entry DOI: 10.7270/Q2W37VQ4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50069567
PNG
(3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmet...)
Show SMILES CCCOc1ccc2n(Cc3ccc4OCOc4c3)c(C(O)=O)c(-c3ccc4OCOc4c3)c2c1
Show InChI InChI=1S/C27H23NO7/c1-2-9-31-18-5-6-20-19(12-18)25(17-4-8-22-24(11-17)35-15-33-22)26(27(29)30)28(20)13-16-3-7-21-23(10-16)34-14-32-21/h3-8,10-12H,2,9,13-15H2,1H3,(H,29,30)
PDB

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antibodypedia
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PubMed
n/an/a 250n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Potency of the compound at Endothelin A receptor was determined


J Med Chem 46: 3257-74 (2003)


Article DOI: 10.1021/jm0300429
BindingDB Entry DOI: 10.7270/Q2W37VQ4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50069574
PNG
(3-Benzo[1,3]dioxol-5-yl-1-benzo[1,2,5]oxadiazol-5-...)
Show SMILES CCCOc1ccc2n(Cc3ccc4nonc4c3)c(C(O)=O)c(-c3ccc4OCOc4c3)c2c1
Show InChI InChI=1S/C26H21N3O6/c1-2-9-32-17-5-7-21-18(12-17)24(16-4-8-22-23(11-16)34-14-33-22)25(26(30)31)29(21)13-15-3-6-19-20(10-15)28-35-27-19/h3-8,10-12H,2,9,13-14H2,1H3,(H,30,31)
PDB

UniProtKB/SwissProt

antibodypedia
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PC sid
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Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Potency of the compound at Endothelin A receptor was determined


J Med Chem 46: 3257-74 (2003)


Article DOI: 10.1021/jm0300429
BindingDB Entry DOI: 10.7270/Q2W37VQ4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%