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PubMed code 1613750

Compile data set for download or QSAR
Found 23 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))		BDBM50453220
PNG
(CHEMBL2092941)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC(O)c1ccccc1
Show InChI InChI=1S/C19H19N5O5/c20-17-14-18(24(9-21-14)19-16(28)15(27)12(8-25)29-19)23-13(22-17)7-6-11(26)10-4-2-1-3-5-10/h1-5,9,11-12,15-16,19,25-28H,8H2,(H2,20,22,23)/t11?,12-,15-,16-,19-/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453210
PNG
(CHEMBL2113503)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCO
Show InChI InChI=1S/C13H15N5O5/c14-11-8-12(17-7(16-11)2-1-3-19)18(5-15-8)13-10(22)9(21)6(4-20)23-13/h5-6,9-10,13,19-22H,3-4H2,(H2,14,16,17)/t6-,9-,10-,13-/m1/s1
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 8.30n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368328
PNG
(CHEMBL608899)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1(O)CCCC1
Show InChI InChI=1S/C17H21N5O5/c18-14-11-15(21-10(20-14)3-6-17(26)4-1-2-5-17)22(8-19-11)16-13(25)12(24)9(7-23)27-16/h8-9,12-13,16,23-26H,1-2,4-5,7H2,(H2,18,20,21)/t9-,12-,13-,16?/m1/s1
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 11n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368340
PNG
(CHEMBL608299)
Show SMILES CCCCCC(O)C#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C18H25N5O5/c1-2-3-4-5-10(25)6-7-12-21-16(19)13-17(22-12)23(9-20-13)18-15(27)14(26)11(8-24)28-18/h9-11,14-15,18,24-27H,2-5,8H2,1H3,(H2,19,21,22)/t10?,11-,14-,15-,18?/m1/s1
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 11n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453217
PNG
(CHEMBL2113506)
Show SMILES CC(O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C14H17N5O5/c1-6(21)2-3-8-17-12(15)9-13(18-8)19(5-16-9)14-11(23)10(22)7(4-20)24-14/h5-7,10-11,14,20-23H,4H2,1H3,(H2,15,17,18)/t6?,7-,10-,11-,14-/m1/s1
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 15n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368343
PNG
(CHEMBL608594)
Show SMILES CCCC(O)C#Cc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O5/c1-2-3-8(23)4-5-10-19-14(17)11-15(20-10)21(7-18-11)16-13(25)12(24)9(6-22)26-16/h7-9,12-13,16,22-25H,2-3,6H2,1H3,(H2,17,19,20)/t8?,9-,12-,13-,16?/m1/s1
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 16n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453215
PNG
(CHEMBL2113497)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1(O)CCCCC1
Show InChI InChI=1S/C18H23N5O5/c19-15-12-16(22-11(21-15)4-7-18(27)5-2-1-3-6-18)23(9-20-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-27H,1-3,5-6,8H2,(H2,19,21,22)/t10-,13-,14-,17-/m1/s1
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 21n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453211
PNG
(CHEMBL2113501)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1(O)CCCCCC1
Show InChI InChI=1S/C19H25N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)11(9-25)29-18)23-12(22-16)5-8-19(28)6-3-1-2-4-7-19/h10-11,14-15,18,25-28H,1-4,6-7,9H2,(H2,20,22,23)/t11-,14-,15-,18-/m1/s1
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 27n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453218
PNG
(CHEMBL2113505)
Show SMILES CC(C)(O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H19N5O5/c1-15(2,24)4-3-8-18-12(16)9-13(19-8)20(6-17-9)14-11(23)10(22)7(5-21)25-14/h6-7,10-11,14,21-24H,5H2,1-2H3,(H2,16,18,19)/t7-,10-,11-,14-/m1/s1
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 32n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453214
PNG
(CHEMBL2113498)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1(O)CCCCCCC1
Show InChI InChI=1S/C20H27N5O5/c21-17-14-18(25(11-22-14)19-16(28)15(27)12(10-26)30-19)24-13(23-17)6-9-20(29)7-4-2-1-3-5-8-20/h11-12,15-16,19,26-29H,1-5,7-8,10H2,(H2,21,23,24)/t12-,15-,16-,19-/m1/s1
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 56n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453219
PNG
(CHEMBL2113504)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1CCCC1
Show InChI InChI=1S/C17H21N5O4/c18-15-12-16(21-11(20-15)6-5-9-3-1-2-4-9)22(8-19-12)17-14(25)13(24)10(7-23)26-17/h8-10,13-14,17,23-25H,1-4,7H2,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
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 88n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50452520
PNG
(CHEMBL2094089 | N6-[2-(3,5-dimethoxyphenyl)-2-(2-m...)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1C
Show InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,23-,24-,27-/m1/s1
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 108n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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 126n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453216
PNG
(2-(l-hexyn-l-yl)adenosine (8, YT-146) | CHEMBL2113...)
Show SMILES CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
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 133n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368341
PNG
(CHEMBL610362)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCC1CCCC1
Show InChI InChI=1S/C19H25N5O4/c20-17-14-18(23-13(22-17)8-4-3-7-11-5-1-2-6-11)24(10-21-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,1-3,5-7,9H2,(H2,20,22,23)/t12-,15-,16-,19?/m1/s1
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 136n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368336
PNG
(CHEMBL609493)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1CCCCC1
Show InChI InChI=1S/C18H23N5O4/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-5,8H2,(H2,19,21,22)/t11-,14-,15-,18?/m1/s1
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 138n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453213
PNG
(CHEMBL2113499)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCC1CCCC1
Show InChI InChI=1S/C18H23N5O4/c19-16-13-17(22-12(21-16)7-3-6-10-4-1-2-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-2,4-6,8H2,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
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 162n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368339
PNG
(CHEMBL610651)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCC1CCCCC1
Show InChI InChI=1S/C19H25N5O4/c20-17-14-18(23-13(22-17)8-4-7-11-5-2-1-3-6-11)24(10-21-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,1-3,5-7,9H2,(H2,20,22,23)/t12-,15-,16-,19?/m1/s1
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 208n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368342
PNG
(CHEMBL612161)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCCC1CCCCC1
Show InChI InChI=1S/C21H29N5O4/c22-19-16-20(26(12-23-16)21-18(29)17(28)14(11-27)30-21)25-15(24-19)10-6-2-5-9-13-7-3-1-4-8-13/h12-14,17-18,21,27-29H,1-5,7-9,11H2,(H2,22,24,25)/t14-,17-,18-,21?/m1/s1
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>229n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50368329
PNG
(CHEMBL608298)
Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCC1CCCCC1
Show InChI InChI=1S/C20H27N5O4/c21-18-15-19(25(11-22-15)20-17(28)16(27)13(10-26)29-20)24-14(23-18)9-5-4-8-12-6-2-1-3-7-12/h11-13,16-17,20,26-28H,1-4,6-8,10H2,(H2,21,23,24)/t13-,16-,17-,20?/m1/s1
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 313n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50453212
PNG
(CHEMBL2113500)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCc1ccccc1
Show InChI InChI=1S/C20H21N5O4/c21-18-15-19(25(11-22-15)20-17(28)16(27)13(10-26)29-20)24-14(23-18)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,16-17,20,26-28H,4,8,10H2,(H2,21,23,24)/t13-,16-,17-,20-/m1/s1
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 400n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM50205709
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(phenylethynyl)-9H-puri...)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C18H17N5O4/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h1-5,9,11,14-15,18,24-26H,8H2,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
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PC sid
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PubMed
 701n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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


(Rattus norvegicus (rat))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 1.23E+3n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes

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