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PubMed code 1507211

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004711
PNG
(3-Phenyl-2-(9-phenyl-2-propoxy-9H-purin-6-ylamino)...)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(15-29)14-17-9-5-3-6-10-17)20-22(27-23)28(16-24-20)19-11-7-4-8-12-19/h3-12,16,18,29H,2,13-15H2,1H3,(H,25,26,27)/t18-/m0/s1
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96n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004715
PNG
(3-Phenyl-2-(9-phenyl-2-propoxy-9H-purin-6-ylamino)...)
Show SMILES CCCOc1nc(N[C@@H](CO)Cc2ccccc2)c2ncn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(15-29)14-17-9-5-3-6-10-17)20-22(27-23)28(16-24-20)19-11-7-4-8-12-19/h3-12,16,18,29H,2,13-15H2,1H3,(H,25,26,27)/t18-/m1/s1
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440n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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620n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50455626
PNG
(CHEMBL2112507)
Show SMILES CCCOc1nc(N[C@H](C)[C@@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-3-14-30-23-26-21(25-16(2)20(29)17-10-6-4-7-11-17)19-15-24-28(22(19)27-23)18-12-8-5-9-13-18/h4-13,15-16,20,29H,3,14H2,1-2H3,(H,25,26,27)/t16-,20-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50455625
PNG
(CHEMBL2111718)
Show SMILES CCCOc1nc(N[C@H](CO)Cc2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004722
PNG
((R)-8-Benzyl-3-phenyl-5-propoxy-7,8-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50455624
PNG
(CHEMBL2112500)
Show SMILES CCCOc1nc(N[C@@H](C)[C@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
Show InChI InChI=1S/C23H25N5O2/c1-3-14-30-23-26-21(25-16(2)20(29)17-10-6-4-7-11-17)19-15-24-28(22(19)27-23)18-12-8-5-9-13-18/h4-13,15-16,20,29H,3,14H2,1-2H3,(H,25,26,27)/t16-,20-/m0/s1
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6.30E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004716
PNG
((2R,3R)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](C)[C@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m1/s1
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7.40E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004721
PNG
((S)-8-Benzyl-3-phenyl-5-propoxy-7,8-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004710
PNG
((2S,3S)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


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


(Rattus norvegicus (rat))
BDBM50004724
PNG
(5-Methyl-1-phenyl-6-propoxy-1,5-dihydro-pyrazolo[3...)
Show SMILES CCCOc1nc2n(ncc2c(=O)n1C)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-9-21-15-17-13-12(14(20)18(15)2)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes


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


(Rattus norvegicus (rat))
BDBM50004720
PNG
(6-Methoxy-5-methyl-1-phenyl-1,5-dihydro-pyrazolo[3...)
Show SMILES COc1nc2n(ncc2c(=O)n1C)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-16-12(18)10-8-14-17(9-6-4-3-5-7-9)11(10)15-13(16)19-2/h3-8H,1-2H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes


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


(Rattus norvegicus (rat))
BDBM50004718
PNG
(5,7-Dimethyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-d]p...)
Show SMILES Cn1c2n(ncc2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-15-11-10(12(18)16(2)13(15)19)8-14-17(11)9-6-4-3-5-7-9/h3-8H,1-2H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes


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


(Rattus norvegicus (rat))
BDBM50004723
PNG
(5-Methyl-1-phenyl-7-propyl-1,7-dihydro-pyrazolo[3,...)
Show SMILES CCCn1c2n(ncc2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C15H16N4O2/c1-3-9-18-13-12(14(20)17(2)15(18)21)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
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n/an/a 3.50E+4n/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes


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