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PubMed code 1554381

Compile data set for download or QSAR
Found 19 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))
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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0.320n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM50021484
PNG
(5-(6-Cyclohexylamino-purin-9-yl)-3,4-dihydroxy-tet...)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C18H26N6O4/c1-2-19-17(27)14-12(25)13(26)18(28-14)24-9-22-11-15(20-8-21-16(11)24)23-10-6-4-3-5-7-10/h8-10,12-14,18,25-26H,2-7H2,1H3,(H,19,27)(H,20,21,23)
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0.430n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)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)/t8-,10-,11-,14-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM81787
PNG
(N6-Cyclopentyl-5'chloro Adenosine | N6-Cyclope...)
Show SMILES O[C@@H]1[C@@H](Cl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C14H18ClN5O3/c15-11-9(21)10(22)14(23-11)20-6-18-8-12(16-5-17-13(8)20)19-7-3-1-2-4-7/h5-7,9-11,14,21-22H,1-4H2,(H,16,17,19)/t9-,10+,11-,14+/m0/s1
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0.630n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM50118807
PNG
(2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TE...)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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PubMed
9.70n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM81788
PNG
(5'-Chloro Adenosine | 5'-ChloroAdo)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](Cl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H10ClN5O3/c10-6-4(16)5(17)9(18-6)15-2-14-3-7(11)12-1-13-8(3)15/h1-2,4-6,9,16-17H,(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
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20n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50118807
PNG
(2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TE...)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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28n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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76n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM81785
PNG
(2-Fluoro-5'-Methylthio Adenosine | 2-Fluoro-5&...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(F)nc12
Show InChI InChI=1S/C16H22FN5O3S/c1-26-6-9-11(23)12(24)15(25-9)22-7-18-10-13(19-8-4-2-3-5-8)20-16(17)21-14(10)22/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,19,20,21)/t9-,11-,12-,15-/m1/s1
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84n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM81788
PNG
(5'-Chloro Adenosine | 5'-ChloroAdo)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](Cl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H10ClN5O3/c10-6-4(16)5(17)9(18-6)15-2-14-3-7(11)12-1-13-8(3)15/h1-2,4-6,9,16-17H,(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
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140n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50021484
PNG
(5-(6-Cyclohexylamino-purin-9-yl)-3,4-dihydroxy-tet...)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C18H26N6O4/c1-2-19-17(27)14-12(25)13(26)18(28-14)24-9-22-11-15(20-8-21-16(11)24)23-10-6-4-3-5-7-10/h8-10,12-14,18,25-26H,2-7H2,1H3,(H,19,27)(H,20,21,23)
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170n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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


(Rattus norvegicus (rat))
BDBM81786
PNG
(5'-Methylthio Adenosine | 5'-Methylthioado)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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243n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (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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510n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM81785
PNG
(2-Fluoro-5'-Methylthio Adenosine | 2-Fluoro-5&...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(F)nc12
Show InChI InChI=1S/C16H22FN5O3S/c1-26-6-9-11(23)12(24)15(25-9)22-7-18-10-13(19-8-4-2-3-5-8)20-16(17)21-14(10)22/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,19,20,21)/t9-,11-,12-,15-/m1/s1
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950n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)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)/t8-,10-,11-,14-/m1/s1
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950n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM81786
PNG
(5'-Methylthio Adenosine | 5'-Methylthioado)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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1.18E+3n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM81787
PNG
(N6-Cyclopentyl-5'chloro Adenosine | N6-Cyclope...)
Show SMILES O[C@@H]1[C@@H](Cl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C14H18ClN5O3/c15-11-9(21)10(22)14(23-11)20-6-18-8-12(16-5-17-13(8)20)19-7-3-1-2-4-7/h5-7,9-11,14,21-22H,1-4H2,(H,16,17,19)/t9-,10+,11-,14+/m0/s1
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1.36E+3n/an/an/an/an/an/an/an/a



National Institutes of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




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