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PubMed code 1895305

Compile data set for download or QSAR
Found 25 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


(Rattus norvegicus (rat))
BDBM50009684
PNG
(CHEMBL301574 | Cyclopentyl-(9-ethyl-9H-purin-6-yl)...)
Show SMILES CCn1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C12H17N5/c1-2-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,13,14,16)
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PubMed
440n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009686
PNG
((2-Chloro-9-methyl-9H-purin-6-yl)-cyclopentyl-amin...)
Show SMILES Cn1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C11H14ClN5/c1-17-6-13-8-9(14-7-4-2-3-5-7)15-11(12)16-10(8)17/h6-7H,2-5H2,1H3,(H,14,15,16)
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PubMed
530n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
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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540n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009683
PNG
(CHEMBL95332 | Cyclohexyl-(9-methyl-9H-purin-6-yl)-...)
Show SMILES Cn1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C12H17N5/c1-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,13,14,16)
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PubMed
940n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009696
PNG
(CHEMBL95617 | Cyclopentyl-(9-cyclopentyl-9H-purin-...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)C1CCCC1
Show InChI InChI=1S/C15H21N5/c1-2-6-11(5-1)19-14-13-15(17-9-16-14)20(10-18-13)12-7-3-4-8-12/h9-12H,1-8H2,(H,16,17,19)
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PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009693
PNG
(CHEMBL95913 | Cyclopentyl-[9-(tetrahydro-furan-2-y...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)C1CCCO1
Show InChI InChI=1S/C14H19N5O/c1-2-5-10(4-1)18-13-12-14(16-8-15-13)19(9-17-12)11-6-3-7-20-11/h8-11H,1-7H2,(H,15,16,18)
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PubMed
1.70E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009680
PNG
(6-Amino-9-cyclopentyl-9H-purine | 9-Cyclopentyl-9H...)
Show SMILES Nc1ncnc2n(cnc12)C1CCCC1
Show InChI InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
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1.80E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009690
PNG
(CHEMBL321753 | Cyclohexyl-(9-ethyl-9H-purin-6-yl)-...)
Show SMILES CCn1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C13H19N5/c1-2-18-9-16-11-12(14-8-15-13(11)18)17-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,14,15,17)
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PubMed
2.00E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368306
PNG
(CHEMBL1202925)
Show SMILES CC[C@@H](Nc1ncnc2n(C)cnc12)c1ccccc1
Show InChI InChI=1S/C15H17N5/c1-3-12(11-7-5-4-6-8-11)19-14-13-15(17-9-16-14)20(2)10-18-13/h4-10,12H,3H2,1-2H3,(H,16,17,19)/t12-/m1/s1
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PubMed
2.50E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009688
PNG
((2-Chloro-9-methyl-9H-purin-6-yl)-(1-phenyl-propyl...)
Show SMILES CC[C@H](Nc1nc(Cl)nc2n(C)cnc12)c1ccccc1
Show InChI InChI=1S/C15H16ClN5/c1-3-11(10-7-5-4-6-8-10)18-13-12-14(20-15(16)19-13)21(2)9-17-12/h4-9,11H,3H2,1-2H3,(H,18,19,20)/t11-/m0/s1
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PubMed
2.80E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009695
PNG
((2-Chloro-9-methyl-9H-purin-6-yl)-(1-phenyl-propyl...)
Show SMILES CC[C@@H](Nc1nc(Cl)nc2n(C)cnc12)c1ccccc1
Show InChI InChI=1S/C15H16ClN5/c1-3-11(10-7-5-4-6-8-10)18-13-12-14(20-15(16)19-13)21(2)9-17-12/h4-9,11H,3H2,1-2H3,(H,18,19,20)/t11-/m1/s1
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PubMed
3.30E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009691
PNG
(2-(6-Cyclopentylamino-purin-9-yl)-ethanol | CHEMBL...)
Show SMILES OCCn1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C12H17N5O/c18-6-5-17-8-15-10-11(13-7-14-12(10)17)16-9-3-1-2-4-9/h7-9,18H,1-6H2,(H,13,14,16)
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PubMed
3.30E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009700
PNG
((1-Phenyl-propyl)-(9-phenyl-9H-purin-6-yl)-amine |...)
Show SMILES CC[C@@H](Nc1ncnc2n(cnc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H19N5/c1-2-17(15-9-5-3-6-10-15)24-19-18-20(22-13-21-19)25(14-23-18)16-11-7-4-8-12-16/h3-14,17H,2H2,1H3,(H,21,22,24)/t17-/m1/s1
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4.70E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009703
PNG
((9-Methyl-9H-purin-6-yl)-phenyl-amine | CHEMBL3217...)
Show SMILES Cn1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C12H11N5/c1-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)
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6.90E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009682
PNG
(CHEMBL96015 | Phenyl-(9-phenyl-9H-purin-6-yl)-amin...)
Show SMILES N(c1ccccc1)c1ncnc2n(cnc12)-c1ccccc1
Show InChI InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-17(19-11-18-16)22(12-20-15)14-9-5-2-6-10-14/h1-12H,(H,18,19,21)
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6.90E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009679
PNG
((2-Chloro-9-methyl-9H-purin-6-yl)-phenyl-amine | C...)
Show SMILES Cn1cnc2c(Nc3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C12H10ClN5/c1-18-7-14-9-10(16-12(13)17-11(9)18)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16,17)
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PubMed
7.00E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009701
PNG
((1-Phenyl-propyl)-(9-phenyl-9H-purin-6-yl)-amine |...)
Show SMILES CC[C@H](Nc1ncnc2n(cnc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H19N5/c1-2-17(15-9-5-3-6-10-15)24-19-18-20(22-13-21-19)25(14-23-18)16-11-7-4-8-12-16/h3-14,17H,2H2,1H3,(H,21,22,24)/t17-/m0/s1
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PubMed
7.20E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009699
PNG
(CHEMBL319010 | Cyclopentyl-(9-phenyl-9H-purin-6-yl...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)-c1ccccc1
Show InChI InChI=1S/C16H17N5/c1-2-8-13(9-3-1)21-11-19-14-15(17-10-18-16(14)21)20-12-6-4-5-7-12/h1-3,8-12H,4-7H2,(H,17,18,20)
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8.70E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368305
PNG
(CHEMBL1202924)
Show SMILES CC[C@H](Nc1ncnc2n(C)cnc12)c1ccccc1
Show InChI InChI=1S/C15H17N5/c1-3-12(11-7-5-4-6-8-11)19-14-13-15(17-9-16-14)20(2)10-18-13/h4-10,12H,3H2,1-2H3,(H,16,17,19)/t12-/m0/s1
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PubMed
1.10E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009689
PNG
(9-Phenyl-9H-purin-6-ylamine | CHEMBL62756)
Show SMILES Nc1ncnc2n(cnc12)-c1ccccc1
Show InChI InChI=1S/C11H9N5/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)
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1.90E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009702
PNG
(2-Chloro-9-methyl-9H-purin-6-ylamine | CHEMBL31739...)
Show SMILES Cn1cnc2c(N)nc(Cl)nc12
Show InChI InChI=1S/C6H6ClN5/c1-12-2-9-3-4(8)10-6(7)11-5(3)12/h2H,1H3,(H2,8,10,11)
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2.30E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009687
PNG
(9-(Tetrahydro-furan-2-yl)-9H-purin-6-ylamine | 9-(...)
Show SMILES Nc1ncnc2n(cnc12)C1CCCO1
Show InChI InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)
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2.80E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009681
PNG
(9-Ethyl-9H-adenine | 9-Ethyl-9H-purin-6-ylamine | ...)
Show SMILES CCn1cnc2c(N)ncnc12
Show InChI InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
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PubMed
4.60E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009685
PNG
(9-METHYL-9H-PURIN-6-AMINE | 9-Methyl-9H-adenine | ...)
Show SMILES Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
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PubMed
6.90E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009697
PNG
(2-(6-Amino-purin-9-yl)-ethanol | 9-(2-Hydroxyethyl...)
Show SMILES Nc1ncnc2n(CCO)cnc12
Show InChI InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)
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>1.00E+5n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


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