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Articleid 50029766

Compile data set for download or QSAR
Found 13 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
Adenosine receptor A1


(GUINEA PIG)		BDBM50287703
PNG
((E)-1-[(S)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor)

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor)

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding against Adenosine A1 receptors of rat cortical membranes; Not tested

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50287703
PNG
((E)-1-[(S)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding against Adenosine A1 receptors of rat cortical membranes

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM50287704
PNG
((E)-1-(2-Ethyl-piperidin-1-yl)-3-(2-methyl-6-pheny...)
Show SMILES CCC1CCCCN1C(=O)\C=C\c1c(nc2sc(C)nn12)-c1ccccc1
Show InChI InChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+
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n/an/a 91n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor) at 10 nM

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 656n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of adenosine induced relaxation against guinea-pig aorta (Adenosine A2 receptor).

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 1.13E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]NECA specific binding against Adenosine A2 receptors of rat striatal membranes

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor)

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50287703
PNG
((E)-1-[(S)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m0/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of adenosine induced relaxation against guinea-pig aorta (Adenosine A2 receptor).

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding against Adenosine A1 receptors of rat cortical membranes

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50287703
PNG
((E)-1-[(S)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m0/s1
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n/an/a 1.13E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]NECA specific binding against Adenosine A2 receptors of rat striatal membranes

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Homo sapiens (Human))		BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of adenosine induced relaxation against guinea-pig aorta (Adenosine A2 receptor).

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]NECA specific binding against Adenosine A2 receptors of rat striatal membranes

Bioorg Med Chem Lett 6: 2059-2062 (1996)


Article DOI: 10.1016/0960-894X(96)00368-X
BindingDB Entry DOI: 10.7270/Q25Q4W31
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%