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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'schwabe' and Initial = 'u'   
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


(BOVINE)
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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0.0700n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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0.0800n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062858
PNG
(8-Cyclopentyl-3-(2-fluoro-propyl)-1-propyl-3,7-dih...)
Show SMILES CCCn1c(=O)n(CC(C)F)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-3-8-20-15(22)12-14(21(16(20)23)9-10(2)17)19-13(18-12)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)
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0.0940n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
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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0.155n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
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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0.155n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062852
PNG
(8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dih...)
Show SMILES CCCn1c(=O)n(CCCF)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)
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0.183n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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0.200n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062853
PNG
(8-Cyclopentyl-1-(3-fluoro-propyl)-3,7-dihydro-puri...)
Show SMILES FCCCn1c(=O)[nH]c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C13H17FN4O2/c14-6-3-7-18-12(19)9-11(17-13(18)20)16-10(15-9)8-4-1-2-5-8/h8H,1-7H2,(H,15,16)(H,17,20)
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0.216n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062856
PNG
(8-Cyclopentyl-3-((E)-3-iodo-propenyl)-1-propyl-3,7...)
Show SMILES CCCn1c(=O)n(\C=C\CI)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H21IN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h5,10-11H,2-4,6-9H2,1H3,(H,18,19)/b10-5+
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0.237n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062859
PNG
(8-Cyclopentyl-1-ethoxymethyl-3-propyl-3,7-dihydro-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(COCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O3/c1-3-9-19-14-12(15(21)20(16(19)22)10-23-4-2)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.286n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM82013
PNG
(8-(2-Amino-4-chloro-phenyl)-1,3-dipropyl-3,7-dihyd...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClN5O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)
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0.300n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
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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0.300n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50011842
PNG
(8-Cyclopentyl-3-methyl-1-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c(=O)n(C)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-12(17(2)14(18)20)16-11(15-10)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
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0.310n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
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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0.450n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062855
PNG
(8-Cyclopentyl-3-ethoxymethyl-1-propyl-3,7-dihydro-...)
Show SMILES CCCn1c(=O)n(COCC)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O3/c1-3-9-19-15(21)12-14(20(16(19)22)10-23-4-2)18-13(17-12)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.493n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50011824
PNG
(8-Cyclopentyl-1-methyl-3-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-12-10(13(19)17(2)14(18)20)15-11(16-12)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
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0.526n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Pharmakologisches Institut, Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 337: 687-9 (1988)


Article DOI: 10.1007/bf00175797
BindingDB Entry DOI: 10.7270/Q2QC0216
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062857
PNG
(8-Cyclopentyl-1-(2-fluoro-propyl)-3-propyl-3,7-dih...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CC(C)F)c1=O)C1CCCC1
Show InChI InChI=1S/C16H23FN4O2/c1-3-8-20-14-12(15(22)21(16(20)23)9-10(2)17)18-13(19-14)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)
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1.23n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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1.30n/an/an/an/an/an/an/an/a



Pharmakologisches Institut, Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 337: 687-9 (1988)


Article DOI: 10.1007/bf00175797
BindingDB Entry DOI: 10.7270/Q2QC0216
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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1.70n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM82010
PNG
(1,3-Dipropyl-8-(4-hydroxyphenyl)xanthine | 8-(4-Hy...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3/c1-3-9-20-15-13(16(23)21(10-4-2)17(20)24)18-14(19-15)11-5-7-12(22)8-6-11/h5-8,22H,3-4,9-10H2,1-2H3,(H,18,19)
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM82012
PNG
(8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
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3.40n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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3.40n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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3.5n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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4.40n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM82015
PNG
(1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
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5.90n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82013
PNG
(8-(2-Amino-4-chloro-phenyl)-1,3-dipropyl-3,7-dihyd...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClN5O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM82017
PNG
(8-(4-Acetoxyphenyl)theophylline)
Show SMILES CC(=O)Oc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C15H14N4O4/c1-8(20)23-10-6-4-9(5-7-10)12-16-11-13(17-12)18(2)15(22)19(3)14(11)21/h4-7H,1-3H3,(H,16,17)
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23n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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24n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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24n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82012
PNG
(8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
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36n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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61n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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70n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82015
PNG
(1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
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115n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50062854
PNG
(8-Cyclopentyl-7-methyl-1-propyl-3,7-dihydro-purine...)
Show SMILES CCCn1c(=O)[nH]c2nc(C3CCCC3)n(C)c2c1=O
Show InChI InChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-11(16-14(18)20)15-12(17(10)2)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,16,20)
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149n/an/an/an/an/an/an/an/a



Forschungszentrum Jülich GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes


J Med Chem 41: 555-63 (1998)


Article DOI: 10.1021/jm9705465
BindingDB Entry DOI: 10.7270/Q2RX9B60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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170n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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210n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82017
PNG
(8-(4-Acetoxyphenyl)theophylline)
Show SMILES CC(=O)Oc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C15H14N4O4/c1-8(20)23-10-6-4-9(5-7-10)12-16-11-13(17-12)18(2)15(22)19(3)14(11)21/h4-7H,1-3H3,(H,16,17)
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238n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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330n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
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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340n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM81971
PNG
(1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...)
Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
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550n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50006730
PNG
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)
Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)
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730n/an/an/an/an/an/an/an/a



Pharmakologisches Institut, Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 337: 687-9 (1988)


Article DOI: 10.1007/bf00175797
BindingDB Entry DOI: 10.7270/Q2QC0216
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Pharmakologisches Institut, Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 337: 687-9 (1988)


Article DOI: 10.1007/bf00175797
BindingDB Entry DOI: 10.7270/Q2QC0216
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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2.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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3.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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3.80E+3n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 336: 204-10 (1987)


Article DOI: 10.1007/bf00165806
BindingDB Entry DOI: 10.7270/Q26H4FXN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
BDBM50008415
PNG
(2-(2-Chloro-6-cyclopentylamino-purin-9-yl)-5-hydro...)
Show SMILES OCC1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)
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3.90E+3n/an/an/an/an/an/an/an/a



Pharmakologisches Institut, Heidelberg

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 337: 687-9 (1988)


Article DOI: 10.1007/bf00175797
BindingDB Entry DOI: 10.7270/Q2QC0216
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82066
PNG
(ddCHA)
Show SMILES OC[C@@H]1CC[C@@H](O1)n1cnc2c(NC3CCCCC3)ncnc12 |r|
Show InChI InChI=1S/C16H23N5O2/c22-8-12-6-7-13(23-12)21-10-19-14-15(17-9-18-16(14)21)20-11-4-2-1-3-5-11/h9-13,22H,1-8H2,(H,17,18,20)/t12-,13+/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



Pharmakologisches Institut

Curated by PDSP Ki Database




Eur J Pharmacol 156: 157-60 (1988)


Article DOI: 10.1016/0014-2999(88)90158-6
BindingDB Entry DOI: 10.7270/Q2V40SQP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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5.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
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