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Compile Data Set for Download or QSAR

Found 92 hits of kd for UniProtKB: P30542   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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PubMed
n/an/an/a 3n/an/an/a7.425



UniversitÓ di Napoli Federico II



Assay Description
Aliquots of cell membranes (30 ug proteins) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mM MgCl2, 2 units/...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095602
PNG
(4-[3-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H28FN5O5S/c1-2-13-29-22(31)18-20(27-19(26-18)15-6-3-4-7-15)28(23(29)32)14-5-12-25-21(30)16-8-10-17(11-9-16)35(24,33)34/h8-11,15H,2-7,12-14H2,1H3,(H,25,30)(H,26,27)
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n/an/an/a 0.310n/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes


Bioorg Med Chem Lett 12: 3179-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50120221
PNG
(4-[5-(8-Bicyclo[2.2.1]hept-2-yl-2,6-dioxo-1-propyl...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CC2CCC1C2
Show InChI InChI=1/C26H31FN4O5S/c1-2-12-31-25(33)22-24(29-23(28-22)20-15-16-6-7-18(20)14-16)30(26(31)34)13-4-3-5-21(32)17-8-10-19(11-9-17)37(27,35)36/h8-11,16,18,20H,2-7,12-15H2,1H3,(H,28,29)
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n/an/an/a 0.530n/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes


Bioorg Med Chem Lett 12: 3179-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50120223
PNG
(4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)
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n/an/an/a 0.400n/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes


Bioorg Med Chem Lett 12: 3179-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039675
PNG
(3-[(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-p...)
Show SMILES CCCn1c2nc(CNC(=O)c3cccc(c3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C19H22FN5O5S/c1-3-8-24-16-15(18(27)25(9-4-2)19(24)28)22-14(23-16)11-21-17(26)12-6-5-7-13(10-12)31(20,29)30/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,21,26)(H,22,23)
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n/an/an/a 0.690n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039674
PNG
(Bromo-acetic acid 3-(2,6-dioxo-1,3-dipropyl-2,3,6,...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCC(C1)OC(=O)CBr
Show InChI InChI=1/C18H25BrN4O4/c1-3-7-22-16-14(17(25)23(8-4-2)18(22)26)20-15(21-16)11-5-6-12(9-11)27-13(24)10-19/h11-12H,3-10H2,1-2H3,(H,20,21)
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n/an/an/a 0.710n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039678
PNG
(8-cyclopentyl-1,3-di[3-(4-fluorosulfonylphenylcarb...)
Show SMILES FS(=O)(=O)c1ccc(cc1)C(=O)OCCCn1c2nc([nH]c2c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c1=O)C1CCCC1
Show InChI InChI=1S/C30H30F2N4O10S2/c31-47(41,42)22-11-7-20(8-12-22)28(38)45-17-3-15-35-26-24(33-25(34-26)19-5-1-2-6-19)27(37)36(30(35)40)16-4-18-46-29(39)21-9-13-23(14-10-21)48(32,43)44/h7-14,19H,1-6,15-18H2,(H,33,34)
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n/an/an/a 0.820n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039696
PNG
(3-Fluorosulfonyl-benzoic acid 3-(2,6-dioxo-1,3-dip...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCC(C1)OC(=O)c1cccc(c1)S(F)(=O)=O
Show InChI InChI=1/C23H27FN4O6S/c1-3-10-27-20-18(21(29)28(11-4-2)23(27)31)25-19(26-20)14-8-9-16(12-14)34-22(30)15-6-5-7-17(13-15)35(24,32)33/h5-7,13-14,16H,3-4,8-12H2,1-2H3,(H,25,26)
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n/an/an/a 1.30n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039677
PNG
(4-[3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc(CCCNC(=O)c3ccc(cc3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C21H26FN5O5S/c1-3-12-26-18-17(20(29)27(13-4-2)21(26)30)24-16(25-18)6-5-11-23-19(28)14-7-9-15(10-8-14)33(22,31)32/h7-10H,3-6,11-13H2,1-2H3,(H,23,28)(H,24,25)
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n/an/an/a 1.80n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039697
PNG
(Bromo-acetic acid 2-(8-cyclopentyl-2,6-dioxo-1-pro...)
Show SMILES CCCn1c(=O)n(CC(C)OC(=O)CBr)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1/C18H25BrN4O4/c1-3-8-22-17(25)14-16(21-15(20-14)12-6-4-5-7-12)23(18(22)26)10-11(2)27-13(24)9-19/h11-12H,3-10H2,1-2H3,(H,20,21)
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n/an/an/a 1.10n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039680
PNG
(8-(2,5-Dioxo-2,5-dihydro-pyrrol-1-ylmethyl)-1,3-di...)
Show SMILES CCCn1c2nc(CN3C(=O)C=CC3=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C16H19N5O4/c1-3-7-19-14-13(15(24)20(8-4-2)16(19)25)17-10(18-14)9-21-11(22)5-6-12(21)23/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)
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n/an/an/a 0.730n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding of [3H]-CPX to A1 adenosine receptor of DDT1 MF-2 (DDT) cells


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039684
PNG
(2-Bromo-N-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahyd...)
Show SMILES CCCn1c2nc(NC(=O)CBr)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C13H18BrN5O3/c1-3-5-18-10-9(11(21)19(6-4-2)13(18)22)16-12(17-10)15-8(20)7-14/h3-7H2,1-2H3,(H2,15,16,17,20)
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n/an/an/a 1.30n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039689
PNG
(3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...)
Show SMILES CCCn1c2nc(NC(=O)c3cccc(c3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H20FN5O5S/c1-3-8-23-14-13(16(26)24(9-4-2)18(23)27)20-17(21-14)22-15(25)11-6-5-7-12(10-11)30(19,28)29/h5-7,10H,3-4,8-9H2,1-2H3,(H2,20,21,22,25)
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n/an/an/a 0.790n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039685
PNG
(3-[2-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc(CCNC(=O)c3cccc(c3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C20H24FN5O5S/c1-3-10-25-17-16(19(28)26(11-4-2)20(25)29)23-15(24-17)8-9-22-18(27)13-6-5-7-14(12-13)32(21,30)31/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,27)(H,23,24)
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n/an/an/a 1.10n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039691
PNG
(3-[3-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc(CCCNC(=O)c3cccc(c3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C21H26FN5O5S/c1-3-11-26-18-17(20(29)27(12-4-2)21(26)30)24-16(25-18)9-6-10-23-19(28)14-7-5-8-15(13-14)33(22,31)32/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,23,28)(H,24,25)
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n/an/an/a 0.860n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039695
PNG
(Bromo-acetic acid 3-(8-cyclopentyl-2,6-dioxo-1-pro...)
Show SMILES CCCN1C(=O)C2NC(NC2N(CCCOC(=O)CBr)C1=O)C1CCCC1
Show InChI InChI=1/C18H29BrN4O4/c1-2-8-23-17(25)14-16(21-15(20-14)12-6-3-4-7-12)22(18(23)26)9-5-10-27-13(24)11-19/h12,14-16,20-21H,2-11H2,1H3
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n/an/an/a 1.5n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039688
PNG
(4-[2-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc(CCNC(=O)c3ccc(cc3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C20H24FN5O5S/c1-3-11-25-17-16(19(28)26(12-4-2)20(25)29)23-15(24-17)9-10-22-18(27)13-5-7-14(8-6-13)32(21,30)31/h5-8H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24)
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n/an/an/a 0.740n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039675
PNG
(3-[(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-p...)
Show SMILES CCCn1c2nc(CNC(=O)c3cccc(c3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C19H22FN5O5S/c1-3-8-24-16-15(18(27)25(9-4-2)19(24)28)22-14(23-16)11-21-17(26)12-6-5-7-13(10-12)31(20,29)30/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,21,26)(H,22,23)
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n/an/an/a 0.690n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039682
PNG
(4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...)
Show SMILES CCCn1c2nc(NC(=O)c3ccc(cc3)S(F)(=O)=O)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H20FN5O5S/c1-3-9-23-14-13(16(26)24(10-4-2)18(23)27)20-17(21-14)22-15(25)11-5-7-12(8-6-11)30(19,28)29/h5-8H,3-4,9-10H2,1-2H3,(H2,20,21,22,25)
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n/an/an/a 1.10n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/an/a 0.280n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 0.05 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095602
PNG
(4-[3-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H28FN5O5S/c1-2-13-29-22(31)18-20(27-19(26-18)15-6-3-4-7-15)28(23(29)32)14-5-12-25-21(30)16-8-10-17(11-9-16)35(24,33)34/h8-11,15H,2-7,12-14H2,1H3,(H,25,30)(H,26,27)
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n/an/an/a 0.360n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 5 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039676
PNG
(4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
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n/an/an/a 0.330n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 5 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095603
PNG
(4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C25H33FN4O4S/c1-2-16-30-24(31)21-23(28-22(27-21)19-10-6-3-7-11-19)29(25(30)32)17-8-4-5-9-18-12-14-20(15-13-18)35(26,33)34/h12-15,19H,2-11,16-17H2,1H3,(H,27,28)
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n/an/an/a 0.810n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095602
PNG
(4-[3-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H28FN5O5S/c1-2-13-29-22(31)18-20(27-19(26-18)15-6-3-4-7-15)28(23(29)32)14-5-12-25-21(30)16-8-10-17(11-9-16)35(24,33)34/h8-11,15H,2-7,12-14H2,1H3,(H,25,30)(H,26,27)
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n/an/an/a 0.310n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 100 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/an/a 0.340n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 100 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039676
PNG
(4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
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n/an/an/a 0.710n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 100 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/an/a 0.270n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 0.1 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095606
PNG
(4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahy...)
Show SMILES CCCn1c(=O)n(Cc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C21H25FN4O4S/c1-2-12-25-20(27)17-19(24-18(23-17)15-6-4-3-5-7-15)26(21(25)28)13-14-8-10-16(11-9-14)31(22,29)30/h8-11,15H,2-7,12-13H2,1H3,(H,23,24)
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n/an/an/a 0.320n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095602
PNG
(4-[3-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H28FN5O5S/c1-2-13-29-22(31)18-20(27-19(26-18)15-6-3-4-7-15)28(23(29)32)14-5-12-25-21(30)16-8-10-17(11-9-16)35(24,33)34/h8-11,15H,2-7,12-14H2,1H3,(H,25,30)(H,26,27)
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n/an/an/a 0.260n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 0.05 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/an/a 0.370n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 5 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095605
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C23H29FN4O4S/c1-2-14-28-22(29)19-21(26-20(25-19)17-8-4-3-5-9-17)27(23(28)30)15-6-7-16-10-12-18(13-11-16)33(24,31)32/h10-13,17H,2-9,14-15H2,1H3,(H,25,26)
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n/an/an/a 0.370n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095602
PNG
(4-[3-(8-Cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tet...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H28FN5O5S/c1-2-13-29-22(31)18-20(27-19(26-18)15-6-3-4-7-15)28(23(29)32)14-5-12-25-21(30)16-8-10-17(11-9-16)35(24,33)34/h8-11,15H,2-7,12-14H2,1H3,(H,25,30)(H,26,27)
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n/an/an/a 0.240n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 0.1 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50024563
PNG
(CHEMBL3330574)
Show SMILES CC(C)(C)Cc1c(sc(N)c1C(=O)c1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C24H22ClNOS/c1-24(2,3)15-19-20(14-9-16-7-5-4-6-8-16)28-23(26)21(19)22(27)17-10-12-18(25)13-11-17/h4-8,10-13H,15,26H2,1-3H3
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n/an/an/a 0.460n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87...


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50080550
PNG
((2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluorom...)
Show SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
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n/an/an/a 0.75n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87...


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50080540
PNG
((2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)...)
Show SMILES Nc1sc2CCCCc2c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
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n/an/an/a 4.60E+3n/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor in CHO membranes


Bioorg Med Chem Lett 16: 1402-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.037
BindingDB Entry DOI: 10.7270/Q21V5DJK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083560
PNG
(CHEMBL3423400)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
Show InChI InChI=1/C36H46FN7O4/c1-2-3-7-28(41-34(46)22-11-14-30-32-26(15-16-43(30)19-22)25-6-4-5-8-27(25)40-32)35(47)42-29(17-21-9-12-23(37)13-10-21)36(48)44-20-24(38)18-31(44)33(39)45/h4-6,8-10,12-13,22,24,28-31,40H,2-3,7,11,14-20,38H2,1H3,(H2,39,45)(H,41,46)(H,42,47)/t22-,24-,28-,29-,30-,31-/s2
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n/an/an/a 1.20E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083559
PNG
(CHEMBL3423401)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H62N8O6/c1-2-3-12-35(42(56)50-36(26-28-16-19-30(52)20-17-28)43(57)49-34(40(45)54)14-8-9-23-44)47-38(53)15-5-4-10-24-46-41(55)29-18-21-37-39-32(22-25-51(37)27-29)31-11-6-7-13-33(31)48-39/h6-7,11,13,16-17,19-20,29,34-37,48,52H,2-5,8-10,12,14-15,18,21-27,44H2,1H3,(H2,45,54)(H,46,55)(H,47,53)(H,49,57)(H,50,56)/t29-,34-,35-,36-,37-/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083509
PNG
(CHEMBL3423402)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(N)=O
Show InChI InChI=1/C44H59N9O5/c45-21-8-7-15-35(41(46)55)50-43(57)36(25-29-26-48-33-13-5-3-11-30(29)33)51-44(58)38-16-10-23-53(38)39(54)17-2-1-9-22-47-42(56)28-18-19-37-40-32(20-24-52(37)27-28)31-12-4-6-14-34(31)49-40/h3-6,11-14,26,28,35-38,48-49H,1-2,7-10,15-25,27,45H2,(H2,46,55)(H,47,56)(H,50,57)(H,51,58)/t28-,35-,36-,37+,38-/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083558
PNG
(CHEMBL3423403)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(N)=O
Show InChI InChI=1/C42H56F2N8O5/c43-30-16-14-26(23-31(30)44)24-34(41(56)49-33(39(46)54)11-5-6-19-45)50-42(57)36-12-8-21-52(36)37(53)13-2-1-7-20-47-40(55)27-15-17-35-38-29(18-22-51(35)25-27)28-9-3-4-10-32(28)48-38/h3-4,9-10,14,16,23,27,33-36,48H,1-2,5-8,11-13,15,17-22,24-25,45H2,(H2,46,54)(H,47,55)(H,49,56)(H,50,57)/t27-,33-,34-,35+,36-/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083555
PNG
(CHEMBL3423404)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H51N7O5/c1-2-3-9-30(42-35(47)24-14-17-32-33-27(18-20-44(32)22-24)26-8-4-5-10-28(26)40-33)36(48)43-31(21-23-12-15-25(45)16-13-23)37(49)41-29(34(39)46)11-6-7-19-38/h4-5,8,10,12-13,15-16,24,29-32,40,45H,2-3,6-7,9,11,14,17-22,38H2,1H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t24-,29-,30-,31-,32+/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083554
PNG
(CHEMBL3423405)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
Show InChI InChI=1/C44H59N9O5/c1-2-3-13-35(43(57)51-36(22-28-24-48-33-14-8-6-11-30(28)33)44(58)53-26-29(45)23-38(53)41(46)55)49-39(54)16-5-4-10-20-47-42(56)27-17-18-37-40-32(19-21-52(37)25-27)31-12-7-9-15-34(31)50-40/h6-9,11-12,14-15,24,27,29,35-38,48,50H,2-5,10,13,16-23,25-26,45H2,1H3,(H2,46,55)(H,47,56)(H,49,54)(H,51,57)/t27-,29-,35-,36-,37+,38-/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083551
PNG
(CHEMBL3423406)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C39H52N8O4/c1-2-3-12-32(45-37(49)24-16-17-34-35-28(18-20-47(34)23-24)27-11-5-7-14-30(27)43-35)38(50)46-33(21-25-22-42-29-13-6-4-10-26(25)29)39(51)44-31(36(41)48)15-8-9-19-40/h4-7,10-11,13-14,22,24,31-34,42-43H,2-3,8-9,12,15-21,23,40H2,1H3,(H2,41,48)(H,44,51)(H,45,49)(H,46,50)/t24-,31-,32-,33-,34+/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083550
PNG
(CHEMBL3423407)
Show SMILES CCCC[C@H](NC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C37H49F2N7O4/c1-2-3-9-30(44-35(48)23-13-15-32-33-25(16-18-46(32)21-23)24-8-4-5-10-28(24)42-33)36(49)45-31(20-22-12-14-26(38)27(39)19-22)37(50)43-29(34(41)47)11-6-7-17-40/h4-5,8,10,12,14,19,23,29-32,42H,2-3,6-7,9,11,13,15-18,20-21,40H2,1H3,(H2,41,47)(H,43,50)(H,44,48)(H,45,49)/t23-,29-,30-,31-,32+/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083546
PNG
(CHEMBL3423408)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
Show InChI InChI=1/C42H57FN8O5/c1-2-3-10-33(41(55)49-34(22-26-13-16-28(43)17-14-26)42(56)51-25-29(44)23-36(51)39(45)53)47-37(52)12-5-4-8-20-46-40(54)27-15-18-35-38-31(19-21-50(35)24-27)30-9-6-7-11-32(30)48-38/h6-7,9,11,13-14,16-17,27,29,33-36,48H,2-5,8,10,12,15,18-25,44H2,1H3,(H2,45,53)(H,46,54)(H,47,52)(H,49,55)/t27-,29-,33-,34-,35+,36-/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/s2
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting an...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50214409
PNG
((6aR,9R)-N-((S)-1-((S)-1-((S)-2-carbamoylindolin-1...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)N1[C@@H](Cc2ccccc12)C(N)=O
Show InChI InChI=1S/C39H41N7O6/c1-21(2)35(39(50)45-31-10-5-4-7-23(31)17-33(45)36(40)47)43-38(49)30(15-22-11-13-26(14-12-22)46(51)52)42-37(48)25-16-28-27-8-6-9-29-34(27)24(19-41-29)18-32(28)44(3)20-25/h4-14,16,19,21,25,30,32-33,35,41H,15,17-18,20H2,1-3H3,(H2,40,47)(H,42,48)(H,43,49)/t25-,30+,32-,33+,35+/m1/s1
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n/an/an/a 100n/an/an/an/an/a



Institut d'Investigacions Biomèdiques August Pi i

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor in lamb striatum membrane after 1 hr


J Med Chem 50: 3062-9 (2007)


Article DOI: 10.1021/jm060947x
BindingDB Entry DOI: 10.7270/Q2BP02GQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253852
PNG
((2-amino-4-((4-methylpiperazin-1-yl)methyl)thiophe...)
Show SMILES CN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C17H20ClN3OS/c1-20-6-8-21(9-7-20)10-13-11-23-17(19)15(13)16(22)12-2-4-14(18)5-3-12/h2-5,11H,6-10,19H2,1H3
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n/an/an/a 1.70n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253308
PNG
((2-amino-4-((4-(pyrimidin-2-yl)piperazin-1-yl)meth...)
Show SMILES Nc1scc(CN2CCN(CC2)c2ncccn2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H20ClN5OS/c21-16-4-2-14(3-5-16)18(27)17-15(13-28-19(17)22)12-25-8-10-26(11-9-25)20-23-6-1-7-24-20/h1-7,13H,8-12,22H2
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n/an/an/a 1.70n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253307
PNG
((2-amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl...)
Show SMILES Nc1scc(CN2CCN(CC2)c2ccccn2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2
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n/an/an/a 1.70n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253928
PNG
((2-amino-4-((4-(4-(trifluoromethyl)phenyl)piperazi...)
Show SMILES Nc1scc(CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF3N3OS/c24-18-5-1-15(2-6-18)21(31)20-16(14-32-22(20)28)13-29-9-11-30(12-10-29)19-7-3-17(4-8-19)23(25,26)27/h1-8,14H,9-13,28H2
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n/an/an/a 1.90n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair
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