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PubMed code 1433195

Compile data set for download or QSAR
Found 15 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
Angiotensin II AT1B


(RAT)
BDBM50003292
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccc(OC)s2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C23H25ClN2O3S/c1-3-4-9-21-25-14-18(26(21)15-16-7-5-6-8-20(16)24)12-17(23(27)28)13-19-10-11-22(29-2)30-19/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b17-12+
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n/an/a 90n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003285
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cc(OC)cs2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C23H25ClN2O3S/c1-3-4-9-22-25-13-18(26(22)14-16-7-5-6-8-21(16)24)10-17(23(27)28)11-20-12-19(29-2)15-30-20/h5-8,10,12-13,15H,3-4,9,11,14H2,1-2H3,(H,27,28)/b17-10+
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n/an/a 300n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003265
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccsc2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C22H23ClN2O2S/c1-2-3-8-21-24-13-19(25(21)14-17-6-4-5-7-20(17)23)12-18(22(26)27)11-16-9-10-28-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,26,27)/b18-12+
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n/an/a 330n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003264
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccc(cc2)[N+]([O-])=O)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C24H24ClN3O4/c1-2-3-8-23-26-15-21(27(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(12-10-17)28(31)32/h4-7,9-12,14-15H,2-3,8,13,16H2,1H3,(H,29,30)/b19-14+
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n/an/a 400n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003266
PNG
((E)-3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-y...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C22H23ClN2O2S/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+
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n/an/a 440n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003288
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccc(C)s2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C23H25ClN2O2S/c1-3-4-9-22-25-14-19(26(22)15-17-7-5-6-8-21(17)24)12-18(23(27)28)13-20-11-10-16(2)29-20/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b18-12+
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n/an/a 700n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003271
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2sccc2C)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C23H25ClN2O2S/c1-3-4-9-22-25-14-19(26(22)15-17-7-5-6-8-20(17)24)12-18(23(27)28)13-21-16(2)10-11-29-21/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b18-12+
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n/an/a 730n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003269
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/C(c2cccs2)c2ccccc2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C28H27ClN2O2S/c1-2-3-15-26-30-18-22(31(26)19-21-12-7-8-13-24(21)29)17-23(28(32)33)27(25-14-9-16-34-25)20-10-5-4-6-11-20/h4-14,16-18,27H,2-3,15,19H2,1H3,(H,32,33)/b23-17+
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n/an/a 2.40E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003301
PNG
((Z-isomer)-2-Benzyl-3-[2-butyl-3-(2-chloro-benzyl)...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccccc2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C24H25ClN2O2/c1-2-3-13-23-26-16-21(27(23)17-19-11-7-8-12-22(19)25)15-20(24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,28,29)/b20-15+
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n/an/a 2.60E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003282
PNG
(2-(4-Amino-benzyl)-3-[2-butyl-3-(2-chloro-benzyl)-...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccc(N)cc2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30)/b19-14+
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n/an/a 3.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003279
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccccc2C)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C25H27ClN2O2/c1-3-4-13-24-27-16-22(28(24)17-20-11-7-8-12-23(20)26)15-21(25(29)30)14-19-10-6-5-9-18(19)2/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,30)/b21-15+
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n/an/a 5.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003254
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2cccc(Oc3ccccc3)c2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C30H29ClN2O3/c1-2-3-16-29-32-20-25(33(29)21-23-11-7-8-15-28(23)31)19-24(30(34)35)17-22-10-9-14-27(18-22)36-26-12-5-4-6-13-26/h4-15,18-20H,2-3,16-17,21H2,1H3,(H,34,35)/b24-19+
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n/an/a 1.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of [125I]-AII specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003290
PNG
(CHEMBL39345 | [2-Butyl-3-(2-chloro-benzyl)-3H-imid...)
Show SMILES CCCCc1ncc(CC(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C16H19ClN2O2/c1-2-3-8-15-18-10-13(9-16(20)21)19(15)11-12-6-4-5-7-14(12)17/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,21)
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n/an/a 1.20E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Angiotensin II receptor induced vasoconstriction of the rabbit aorta


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003278
PNG
(3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2...)
Show SMILES CCCCc1ncc(\C=C(/Cc2ccc(Cl)c(Cl)c2)C(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C24H23Cl3N2O2/c1-2-3-8-23-28-14-19(29(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(26)22(27)12-16/h4-7,9-10,12-14H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+
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n/an/a 2.56E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50003284
PNG
(CHEMBL25528 | [2-Butyl-5-chloro-3-(2-chloro-benzyl...)
Show SMILES CCCCc1nc(Cl)c(CC(O)=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C16H18Cl2N2O2/c1-2-3-8-14-19-16(18)13(9-15(21)22)20(14)10-11-6-4-5-7-12(11)17/h4-7H,2-3,8-10H2,1H3,(H,21,22)
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n/an/a 4.30E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Angiotensin II receptor specific binding to rat mesenteric arteries


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%