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Compile Data Set for Download or QSAR

Found 598 hits with Last Name = 'herdewijn' and Initial = 'p'   
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


(Rattus norvegicus (rat))
BDBM50112194
PNG
(CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1
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0.690n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112188
PNG
(3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112187
PNG
(CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112191
PNG
(2-(Thiophene-2-carbonyl)-cyclohexanecarboxylic aci...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C27H34N6O4S/c1-15-20(32-26(36)18-10-5-4-9-17(18)22(34)19-11-6-12-38-19)23(35)27(37-15)33-14-30-21-24(28-13-29-25(21)33)31-16-7-2-3-8-16/h6,11-18,20,23,27,35H,2-5,7-10H2,1H3,(H,32,36)(H,28,29,31)/t15-,17-,18?,20+,23-,27-/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112184
PNG
(1-Phenyl-cyclohexanecarboxylic acid [5-(6-cyclopen...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1(CCCCC1)c1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C28H36N6O3/c1-18-21(33-27(36)28(14-8-3-9-15-28)19-10-4-2-5-11-19)23(35)26(37-18)34-17-31-22-24(29-16-30-25(22)34)32-20-12-6-7-13-20/h2,4-5,10-11,16-18,20-21,23,26,35H,3,6-9,12-15H2,1H3,(H,33,36)(H,29,30,32)/t18-,21+,23-,26-/m1/s1
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0.740n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
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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0.770n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112192
PNG
(1-Phenyl-cyclopentanecarboxylic acid [5-(6-cyclope...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1(CCCC1)c1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C27H34N6O3/c1-17-20(32-26(35)27(13-7-8-14-27)18-9-3-2-4-10-18)22(34)25(36-17)33-16-30-21-23(28-15-29-24(21)33)31-19-11-5-6-12-19/h2-4,9-10,15-17,19-20,22,25,34H,5-8,11-14H2,1H3,(H,32,35)(H,28,29,31)/t17-,20+,22-,25-/m1/s1
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0.840n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009698
PNG
(CHEMBL48278 | Cyclopentyl-(9-methyl-9H-purin-6-yl)...)
Show SMILES Cn1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C11H15N5/c1-16-7-14-9-10(12-6-13-11(9)16)15-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H,12,13,15)
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0.940n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
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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1.20n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
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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1.46n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(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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2.13n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at human Adenosine A1 receptor expressed in CHO cells


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112186
PNG
(5-(6-Cyclopentylamino-purin-9-yl)-2-hydroxymethyl-...)
Show SMILES OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O3/c21-6-11-10(22)5-12(23-11)20-8-18-13-14(16-7-17-15(13)20)19-9-3-1-2-4-9/h7-12,21-22H,1-6H2,(H,16,17,19)/t10-,11-,12-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
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5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
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5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112189
PNG
(2-(6-Cyclopentylamino-purin-9-yl)-5-methyl-tetrahy...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O3/c1-8-11(21)12(22)15(23-8)20-7-18-10-13(16-6-17-14(10)20)19-9-4-2-3-5-9/h6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19)/t8-,11+,12-,15-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
GTP-induced shift at rat Adenosine A1 receptor (A1AR)


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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17n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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17n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031824
PNG
(CHEMBL3360893)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(nc[nH]c3=O)[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O4S/c1-23-9-4-3-8(5-10(9)24-2)18-11(21)6-25-15-19-12-13(20-15)16-7-17-14(12)22/h3-5,7H,6H2,1-2H3,(H,18,21)(H2,16,17,19,20,22)
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20n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031824
PNG
(CHEMBL3360893)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(nc[nH]c3=O)[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O4S/c1-23-9-4-3-8(5-10(9)24-2)18-11(21)6-25-15-19-12-13(20-15)16-7-17-14(12)22/h3-5,7H,6H2,1-2H3,(H,18,21)(H2,16,17,19,20,22)
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20n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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24n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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24n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454674
PNG
(CHEMBL2112630)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24Cl2N6O4/c23-13-6-5-11(7-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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24n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031827
PNG
(CHEMBL3360884)
Show SMILES COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
Show InChI InChI=1S/C17H18N4O4S/c1-23-12-6-4-10(8-13(12)24-2)18-14(22)9-26-17-19-11-5-7-15(25-3)20-16(11)21-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20,21)
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30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031827
PNG
(CHEMBL3360884)
Show SMILES COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
Show InChI InChI=1S/C17H18N4O4S/c1-23-12-6-4-10(8-13(12)24-2)18-14(22)9-26-17-19-11-5-7-15(25-3)20-16(11)21-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20,21)
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30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454674
PNG
(CHEMBL2112630)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24Cl2N6O4/c23-13-6-5-11(7-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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33n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031817
PNG
(CHEMBL3360901)
Show SMILES COc1ccc(NC(=O)CSc2nc3c([nH]2)[nH]c(=O)[nH]c3=O)cc1OC
Show InChI InChI=1S/C15H15N5O5S/c1-24-8-4-3-7(5-9(8)25-2)16-10(21)6-26-15-17-11-12(19-15)18-14(23)20-13(11)22/h3-5H,6H2,1-2H3,(H,16,21)(H3,17,18,19,20,22,23)
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36n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031817
PNG
(CHEMBL3360901)
Show SMILES COc1ccc(NC(=O)CSc2nc3c([nH]2)[nH]c(=O)[nH]c3=O)cc1OC
Show InChI InChI=1S/C15H15N5O5S/c1-24-8-4-3-7(5-9(8)25-2)16-10(21)6-26-15-17-11-12(19-15)18-14(23)20-13(11)22/h3-5H,6H2,1-2H3,(H,16,21)(H3,17,18,19,20,22,23)
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36n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112187
PNG
(CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1
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38n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031881
PNG
(CHEMBL3360878)
Show SMILES COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
Show InChI InChI=1S/C16H16N4O3S/c1-22-13-4-3-10(7-14(13)23-2)18-15(21)9-24-16-19-11-5-6-17-8-12(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
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44n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031881
PNG
(CHEMBL3360878)
Show SMILES COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
Show InChI InChI=1S/C16H16N4O3S/c1-22-13-4-3-10(7-14(13)23-2)18-15(21)9-24-16-19-11-5-6-17-8-12(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
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44n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112194
PNG
(CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1
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46n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112188
PNG
(3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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54n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112187
PNG
(CHEMBL296399 | N-[5-(6-Cyclopentylamino-purin-9-yl...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1
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55n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50179357
PNG
(CHEMBL1783609)
Show SMILES COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C17H25N5O4S/c1-25-15-9-13-14(10-16(15)26-2)19-11-20-17(13)22-7-4-12(5-8-22)3-6-21-27(18,23)24/h9-12,21H,3-8H2,1-2H3,(H2,18,23,24)
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59n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human NPP1 expressed in African green monkey COS7 cells using p-Nph-5'-TMP as substrate after 60 mins by Dixon plot ana...


Bioorg Med Chem 24: 3157-65 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ928T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112194
PNG
(CHEMBL54334 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1
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67n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112191
PNG
(2-(Thiophene-2-carbonyl)-cyclohexanecarboxylic aci...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C27H34N6O4S/c1-15-20(32-26(36)18-10-5-4-9-17(18)22(34)19-11-6-12-38-19)23(35)27(37-15)33-14-30-21-24(28-13-29-25(21)33)31-16-7-2-3-8-16/h6,11-18,20,23,27,35H,2-5,7-10H2,1H3,(H,32,36)(H,28,29,31)/t15-,17-,18?,20+,23-,27-/m1/s1
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70n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112189
PNG
(2-(6-Cyclopentylamino-purin-9-yl)-5-methyl-tetrahy...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O3/c1-8-11(21)12(22)15(23-8)20-7-18-10-13(16-6-17-14(10)20)19-9-4-2-3-5-9/h6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19)/t8-,11+,12-,15-/m1/s1
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70n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112188
PNG
(3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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78n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454666
PNG
(CHEMBL2112627)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1
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81n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50060845
PNG
(CHEMBL122746 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES Cc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O4/c1-13-6-8-14(9-7-13)22(32)28-17-16(10-30)33-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-15-4-2-3-5-15/h6-9,11-12,15-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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83n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50060845
PNG
(CHEMBL122746 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES Cc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O4/c1-13-6-8-14(9-7-13)22(32)28-17-16(10-30)33-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-15-4-2-3-5-15/h6-9,11-12,15-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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83n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112191
PNG
(2-(Thiophene-2-carbonyl)-cyclohexanecarboxylic aci...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C27H34N6O4S/c1-15-20(32-26(36)18-10-5-4-9-17(18)22(34)19-11-6-12-38-19)23(35)27(37-15)33-14-30-21-24(28-13-29-25(21)33)31-16-7-2-3-8-16/h6,11-18,20,23,27,35H,2-5,7-10H2,1H3,(H,32,36)(H,28,29,31)/t15-,17-,18?,20+,23-,27-/m1/s1
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98n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454665
PNG
(CHEMBL2112626)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/m1/s1
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100n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112190
PNG
(Benzo[1,3]dioxole-5-carboxylic acid [5-(6-cyclopen...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc2OCOc2c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H26N6O6/c30-8-16-17(28-22(32)12-5-6-14-15(7-12)34-11-33-14)19(31)23(35-16)29-10-26-18-20(24-9-25-21(18)29)27-13-3-1-2-4-13/h5-7,9-10,13,16-17,19,23,30-31H,1-4,8,11H2,(H,28,32)(H,24,25,27)/t16-,17+,19-,23-/m1/s1
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102n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454666
PNG
(CHEMBL2112627)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1
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110n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50453913
PNG
(CHEMBL2112619)
Show SMILES OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H21N5O3/c21-6-10-5-11(22)15(23-10)20-8-18-12-13(16-7-17-14(12)20)19-9-3-1-2-4-9/h7-11,15,21-22H,1-6H2,(H,16,17,19)/t10-,11+,15+/m0/s1
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110n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.


J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112186
PNG
(5-(6-Cyclopentylamino-purin-9-yl)-2-hydroxymethyl-...)
Show SMILES OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O3/c21-6-11-10(22)5-12(23-11)20-8-18-13-14(16-7-17-15(13)20)19-9-3-1-2-4-9/h7-12,21-22H,1-6H2,(H,16,17,19)/t10-,11-,12-/m1/s1
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110n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112198
PNG
(CHEMBL55099 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1F)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H27FN6O4/c1-12-6-7-13(8-15(12)24)22(33)29-17-16(9-31)34-23(19(17)32)30-11-27-18-20(25-10-26-21(18)30)28-14-4-2-3-5-14/h6-8,10-11,14,16-17,19,23,31-32H,2-5,9H2,1H3,(H,29,33)(H,25,26,28)/t16-,17+,19-,23-/m1/s1
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112n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the absence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50112192
PNG
(1-Phenyl-cyclopentanecarboxylic acid [5-(6-cyclope...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C1(CCCC1)c1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C27H34N6O3/c1-17-20(32-26(35)27(13-7-8-14-27)18-9-3-2-4-10-18)22(34)25(36-17)33-16-30-21-23(28-15-29-24(21)33)31-19-11-5-6-12-19/h2-4,9-10,15-17,19-20,22,25,34H,5-8,11-14H2,1H3,(H,32,35)(H,28,29,31)/t17-,20+,22-,25-/m1/s1
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114n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A1 receptor in the presence of GTP


J Med Chem 45: 1845-52 (2002)


BindingDB Entry DOI: 10.7270/Q20001DD
More data for this
Ligand-Target Pair
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