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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50045420   
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
AGTR1


(RAT)
BDBM50030814
PNG
(CHEMBL2086892)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-11-30-23(27)25-32(28,29)22-21(14-20(31-22)12-17(2)3)19-8-6-7-18(13-19)15-26-10-9-24-16-26/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,25,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from AT1 receptor in rat liver membranes after 2 hrs by gamma-counting method


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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PC sid
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from AT1 receptor in rat liver membranes after 2 hrs by gamma-counting method


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50141059
PNG
(CHEMBL289614 | L-162782 | N-Butyloxycarbonyl-4'-(2...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C32H40N4O4S/c1-7-9-16-40-32(37)35-41(38,39)28-15-12-25(17-21(3)4)19-27(28)26-13-10-24(11-14-26)20-36-29(8-2)34-30-22(5)18-23(6)33-31(30)36/h10-15,18-19,21H,7-9,16-17,20H2,1-6H3,(H,35,37)
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PubMed
n/an/a 0.700n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50049195
PNG
(3-[(2'-(butylsulfonylcarbamate)-3'-propyl-1,1'-bip...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
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n/an/a 1.5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Sar1,Leu8]angiotensin II from human AT1 receptor expressed in african green monkey COS7 cells


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50141059
PNG
(CHEMBL289614 | L-162782 | N-Butyloxycarbonyl-4'-(2...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C32H40N4O4S/c1-7-9-16-40-32(37)35-41(38,39)28-15-12-25(17-21(3)4)19-27(28)26-13-10-24(11-14-26)20-36-29(8-2)34-30-22(5)18-23(6)33-31(30)36/h10-15,18-19,21H,7-9,16-17,20H2,1-6H3,(H,35,37)
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PubMed
n/an/a 2.10n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Sar1,Leu8]angiotensin II from human AT1 receptor expressed in african green monkey COS7 cells


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50049195
PNG
(3-[(2'-(butylsulfonylcarbamate)-3'-propyl-1,1'-bip...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc23)cc1
Show InChI InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
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Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


ACS Med Chem Lett 6: 178-82 (2015)


Article DOI: 10.1021/ml500427r
BindingDB Entry DOI: 10.7270/Q2HD7X98
More data for this
Ligand-Target Pair