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PubMed code 14698198

Compile data set for download or QSAR
Found 31 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


(Homo sapiens (human))
BDBM50138530
PNG
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12
Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1
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3n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138535
PNG
(Benzyl-thiocarbamic acid (2R,3S,4R)-3,4-dihydroxy-...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NCc2ccccc2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C22H26N6O5S/c29-17-15(10-32-22(34)23-8-13-4-2-1-3-5-13)33-21(18(17)30)28-12-26-16-19(24-11-25-20(16)28)27-14-6-7-31-9-14/h1-5,11-12,14-15,17-18,21,29-30H,6-10H2,(H,23,34)(H,24,25,27)/t14?,15-,17-,18-,21?/m1/s1
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12n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138525
PNG
(CHEMBL358613 | Ethyl-thiocarbamic acid (2R,3S,4R)-...)
Show SMILES CCNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C17H24N6O5S/c1-2-18-17(29)27-6-10-12(24)13(25)16(28-10)23-8-21-11-14(19-7-20-15(11)23)22-9-3-4-26-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,18,29)(H,19,20,22)/t9?,10-,12-,13-,16?/m1/s1
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33n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138524
PNG
(Allyl-thiocarbamic acid (2R,3S,4R)-3,4-dihydroxy-5...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NCC=C)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H24N6O5S/c1-2-4-19-18(30)28-7-11-13(25)14(26)17(29-11)24-9-22-12-15(20-8-21-16(12)24)23-10-3-5-27-6-10/h2,8-11,13-14,17,25-26H,1,3-7H2,(H,19,30)(H,20,21,23)/t10?,11-,13-,14-,17?/m1/s1
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35n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138540
PNG
(CHEMBL150676 | Isopropyl-thiocarbamic acid (2R,3S,...)
Show SMILES CC(C)NC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H26N6O5S/c1-9(2)22-18(30)28-6-11-13(25)14(26)17(29-11)24-8-21-12-15(19-7-20-16(12)24)23-10-3-4-27-5-10/h7-11,13-14,17,25-26H,3-6H2,1-2H3,(H,22,30)(H,19,20,23)/t10?,11-,13-,14-,17?/m1/s1
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36n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138527
PNG
(CHEMBL150348 | Methyl-thiocarbamic acid (2R,3S,4R)...)
Show SMILES CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C16H22N6O5S/c1-17-16(28)26-5-9-11(23)12(24)15(27-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-25-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,28)(H,18,19,21)/t8?,9-,11-,12-,15?/m1/s1
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45n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138534
PNG
(CHEMBL149520 | Propyl-thiocarbamic acid (2R,3S,4R)...)
Show SMILES CCCNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H26N6O5S/c1-2-4-19-18(30)28-7-11-13(25)14(26)17(29-11)24-9-22-12-15(20-8-21-16(12)24)23-10-3-5-27-6-10/h8-11,13-14,17,25-26H,2-7H2,1H3,(H,19,30)(H,20,21,23)/t10?,11-,13-,14-,17?/m1/s1
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50n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138541
PNG
(CHEMBL151050 | Ethyl-thiocarbamic acid (2R,3S,4R)-...)
Show SMILES CCNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12
Show InChI InChI=1S/C17H23ClN6O5S/c1-2-19-17(30)28-6-9-11(25)12(26)15(29-9)24-7-20-10-13(21-8-3-4-27-5-8)22-16(18)23-14(10)24/h7-9,11-12,15,25-26H,2-6H2,1H3,(H,19,30)(H,21,22,23)/t8?,9-,11-,12-,15?/m1/s1
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55n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50138545
PNG
((3R,4S,5R)-2-(6-Cyclopentylamino-purin-9-yl)-5-met...)
Show SMILES C[C@H]1OC([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



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity against rat Adenosine A1 receptor


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138536
PNG
(CHEMBL358227 | Methyl-thiocarbamic acid (2R,3S,4R)...)
Show SMILES CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12
Show InChI InChI=1S/C16H21ClN6O5S/c1-18-16(29)27-5-8-10(24)11(25)14(28-8)23-6-19-9-12(20-7-2-3-26-4-7)21-15(17)22-13(9)23/h6-8,10-11,14,24-25H,2-5H2,1H3,(H,18,29)(H,20,21,22)/t7?,8-,10-,11-,14?/m1/s1
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71n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138544
PNG
(CHEMBL356610 | Cyclopentyl-thiocarbamic acid (2R,3...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NC2CCCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C20H28N6O5S/c27-15-13(8-30-20(32)25-11-3-1-2-4-11)31-19(16(15)28)26-10-23-14-17(21-9-22-18(14)26)24-12-5-6-29-7-12/h9-13,15-16,19,27-28H,1-8H2,(H,25,32)(H,21,22,24)/t12?,13-,15-,16-,19?/m1/s1
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72n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138547
PNG
(CHEMBL151169 | Isopropyl-carbamic acid (2R,3S,4R)-...)
Show SMILES CC(C)NC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H26N6O6/c1-9(2)22-18(27)29-6-11-13(25)14(26)17(30-11)24-8-21-12-15(19-7-20-16(12)24)23-10-3-4-28-5-10/h7-11,13-14,17,25-26H,3-6H2,1-2H3,(H,22,27)(H,19,20,23)/t10?,11-,13-,14-,17?/m1/s1
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78n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138521
PNG
(CHEMBL149790 | Methyl-carbamic acid (2R,3S,4R)-5-{...)
Show SMILES CNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12
Show InChI InChI=1S/C16H21ClN6O6/c1-18-16(26)28-5-8-10(24)11(25)14(29-8)23-6-19-9-12(20-7-2-3-27-4-7)21-15(17)22-13(9)23/h6-8,10-11,14,24-25H,2-5H2,1H3,(H,18,26)(H,20,21,22)/t7?,8-,10-,11-,14?/m1/s1
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96n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138533
PNG
(CHEMBL150950 | Methyl-carbamic acid (2R,3R,5R)-3,4...)
Show SMILES CNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C16H22N6O6/c1-17-16(25)27-5-9-11(23)12(24)15(28-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-26-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,25)(H,18,19,21)/t8?,9-,11-,12-,15?/m1/s1
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140n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138543
PNG
(CHEMBL150944 | Cyclobutyl-thiocarbamic acid (2R,3S...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NC2CCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C19H26N6O5S/c26-14-12(7-29-19(31)24-10-2-1-3-10)30-18(15(14)27)25-9-22-13-16(20-8-21-17(13)25)23-11-4-5-28-6-11/h8-12,14-15,18,26-27H,1-7H2,(H,24,31)(H,20,21,23)/t11?,12-,14-,15-,18?/m1/s1
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148n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138532
PNG
(CHEMBL151074 | Cyclopropyl-thiocarbamic acid (2R,3...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NC2CC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H24N6O5S/c25-13-11(6-28-18(30)23-9-1-2-9)29-17(14(13)26)24-8-21-12-15(19-7-20-16(12)24)22-10-3-4-27-5-10/h7-11,13-14,17,25-26H,1-6H2,(H,23,30)(H,19,20,22)/t10?,11-,13-,14-,17?/m1/s1
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157n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138537
PNG
(Butyl-thiocarbamic acid (2R,3S,4R)-3,4-dihydroxy-5...)
Show SMILES CCCCNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C19H28N6O5S/c1-2-3-5-20-19(31)29-8-12-14(26)15(27)18(30-12)25-10-23-13-16(21-9-22-17(13)25)24-11-4-6-28-7-11/h9-12,14-15,18,26-27H,2-8H2,1H3,(H,20,31)(H,21,22,24)/t11?,12-,14-,15-,18?/m1/s1
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157n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138548
PNG
(CHEMBL150240 | Ethyl-carbamic acid (2R,3S,4R)-3,4-...)
Show SMILES CCNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C17H24N6O6/c1-2-18-17(26)28-6-10-12(24)13(25)16(29-10)23-8-21-11-14(19-7-20-15(11)23)22-9-3-4-27-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t9?,10-,12-,13-,16?/m1/s1
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167n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138542
PNG
(CHEMBL150490 | Dimethyl-thiocarbamic acid (2R,3S,4...)
Show SMILES CN(C)C(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C17H24N6O5S/c1-22(2)17(29)27-6-10-12(24)13(25)16(28-10)23-8-20-11-14(18-7-19-15(11)23)21-9-3-4-26-5-9/h7-10,12-13,16,24-25H,3-6H2,1-2H3,(H,18,19,21)/t9?,10-,12-,13-,16?/m1/s1
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205n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138551
PNG
(CHEMBL150604 | Cyclopropyl-carbamic acid (2R,3S,4R...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NC2CC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H24N6O6/c25-13-11(6-29-18(27)23-9-1-2-9)30-17(14(13)26)24-8-21-12-15(19-7-20-16(12)24)22-10-3-4-28-5-10/h7-11,13-14,17,25-26H,1-6H2,(H,23,27)(H,19,20,22)/t10?,11-,13-,14-,17?/m1/s1
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209n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138523
PNG
(CHEMBL358218 | Cyclopentyl-carbamic acid (2R,3S,4R...)
Show SMILES O[C@H]1[C@@H](O)C(O[C@@H]1COC(=O)NC1CCCC1)n1cnc2c(NC3CCOC3)nc(Cl)nc12
Show InChI InChI=1S/C20H27ClN6O6/c21-19-25-16(23-11-5-6-31-7-11)13-17(26-19)27(9-22-13)18-15(29)14(28)12(33-18)8-32-20(30)24-10-3-1-2-4-10/h9-12,14-15,18,28-29H,1-8H2,(H,24,30)(H,23,25,26)/t11?,12-,14-,15-,18?/m1/s1
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226n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138546
PNG
(CHEMBL151046 | Propyl-carbamic acid (2R,3S,4R)-3,4...)
Show SMILES CCCNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H26N6O6/c1-2-4-19-18(27)29-7-11-13(25)14(26)17(30-11)24-9-22-12-15(20-8-21-16(12)24)23-10-3-5-28-6-10/h8-11,13-14,17,25-26H,2-7H2,1H3,(H,19,27)(H,20,21,23)/t10?,11-,13-,14-,17?/m1/s1
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235n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138550
PNG
(CHEMBL150517 | Dimethyl-carbamic acid (2R,3S,4R)-3...)
Show SMILES CN(C)C(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C17H24N6O6/c1-22(2)17(26)28-6-10-12(24)13(25)16(29-10)23-8-20-11-14(18-7-19-15(11)23)21-9-3-4-27-5-9/h7-10,12-13,16,24-25H,3-6H2,1-2H3,(H,18,19,21)/t9?,10-,12-,13-,16?/m1/s1
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238n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138529
PNG
(CHEMBL357055 | Cyclohexyl-thiocarbamic acid (2R,3S...)
Show SMILES O[C@@H]1[C@@H](COC(=S)NC2CCCCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C21H30N6O5S/c28-16-14(9-31-21(33)26-12-4-2-1-3-5-12)32-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-30-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,33)(H,22,23,25)/t13?,14-,16-,17-,20?/m1/s1
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253n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138549
PNG
(CHEMBL149735 | Cyclobutyl-carbamic acid (2R,3S,4R)...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NC2CCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C19H26N6O6/c26-14-12(7-30-19(28)24-10-2-1-3-10)31-18(15(14)27)25-9-22-13-16(20-8-21-17(13)25)23-11-4-5-29-6-11/h8-12,14-15,18,26-27H,1-7H2,(H,24,28)(H,20,21,23)/t11?,12-,14-,15-,18?/m1/s1
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306n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138531
PNG
(CHEMBL356776 | Cyclopentyl-carbamic acid (2R,3S,4R...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NC2CCCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C20H28N6O6/c27-15-13(8-31-20(29)25-11-3-1-2-4-11)32-19(16(15)28)26-10-23-14-17(21-9-22-18(14)26)24-12-5-6-30-7-12/h9-13,15-16,19,27-28H,1-8H2,(H,25,29)(H,21,22,24)/t12?,13-,15-,16-,19?/m1/s1
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321n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138526
PNG
(Allyl-carbamic acid (2R,3S,4R)-3,4-dihydroxy-5-{6-...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NCC=C)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C18H24N6O6/c1-2-4-19-18(27)29-7-11-13(25)14(26)17(30-11)24-9-22-12-15(20-8-21-16(12)24)23-10-3-5-28-6-10/h2,8-11,13-14,17,25-26H,1,3-7H2,(H,19,27)(H,20,21,23)/t10?,11-,13-,14-,17?/m1/s1
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524n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138538
PNG
(CHEMBL345494 | Cyclohexyl-carbamic acid (2R,3S,4R)...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NC2CCCCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C21H30N6O6/c28-16-14(9-32-21(30)26-12-4-2-1-3-5-12)33-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-31-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,30)(H,22,23,25)/t13?,14-,16-,17-,20?/m1/s1
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584n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138522
PNG
(Butyl-carbamic acid (2R,3S,4R)-3,4-dihydroxy-5-{6-...)
Show SMILES CCCCNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C19H28N6O6/c1-2-3-5-20-19(28)30-8-12-14(26)15(27)18(31-12)25-10-23-13-16(21-9-22-17(13)25)24-11-4-6-29-7-11/h9-12,14-15,18,26-27H,2-8H2,1H3,(H,20,28)(H,21,22,24)/t11?,12-,14-,15-,18?/m1/s1
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1.41E+3n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138539
PNG
(Benzyl-carbamic acid (2R,3S,4R)-3,4-dihydroxy-5-{6...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NCc2ccccc2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C22H26N6O6/c29-17-15(10-33-22(31)23-8-13-4-2-1-3-5-13)34-21(18(17)30)28-12-26-16-19(24-11-25-20(16)28)27-14-6-7-32-9-14/h1-5,11-12,14-15,17-18,21,29-30H,6-10H2,(H,23,31)(H,24,25,27)/t14?,15-,17-,18-,21?/m1/s1
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1.83E+3n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50138528
PNG
((4-Fluoro-benzyl)-carbamic acid (2R,3S,4R)-3,4-dih...)
Show SMILES O[C@@H]1[C@@H](COC(=O)NCc2ccc(F)cc2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C22H25FN6O6/c23-13-3-1-12(2-4-13)7-24-22(32)34-9-15-17(30)18(31)21(35-15)29-11-27-16-19(25-10-26-20(16)29)28-14-5-6-33-8-14/h1-4,10-11,14-15,17-18,21,30-31H,5-9H2,(H,24,32)(H,25,26,28)/t14?,15-,17-,18-,21?/m1/s1
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1.91E+3n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand


Bioorg Med Chem Lett 14: 535-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.094
BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%