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Compile Data Set for Download or QSAR

Found 562 hits with Last Name = 'hamilton' and Initial = 'hw'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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0.0300 -62.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2204
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2208
PNG
((6S)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2206
PNG
((6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2533
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3
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0.170 -58.0n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50025708
PNG
(2-[6-(1-Carbamoyl-ethylsulfanyl)-1-phenyl-1H-pyraz...)
Show SMILES CC(Sc1nc(SC(C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C17H18N6O2S2/c1-9(13(18)24)26-16-12-8-20-23(11-6-4-3-5-7-11)15(12)21-17(22-16)27-10(2)14(19)25/h3-10H,1-2H3,(H2,18,24)(H2,19,25)
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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat brain membrane using N6-[3H]cyclohexyladenosine


J Med Chem 30: 91-6 (1987)


Article DOI: 10.1021/jm00384a016
BindingDB Entry DOI: 10.7270/Q2Q23Z84
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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0.430n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


Article DOI: 10.1021/jm00153a008
BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367309
PNG
(CHEMBL611892)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1O[C@H](CCl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O3/c1-11(7-12-5-3-2-4-6-12)24-17-14-18(22-9-21-17)25(10-23-14)19-16(27)15(26)13(8-20)28-19/h2-6,9-11,13,15-16,19,26-27H,7-8H2,1H3,(H,21,22,24)/t11-,13-,15-,16-,19?/m1/s1
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


Article DOI: 10.1021/jm00153a008
BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368197
PNG
(CHEMBL2235597 | CHEMBL603935)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CSc4ccccc4C3)ncnc12
Show InChI InChI=1S/C19H21N5O4S/c25-6-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-11-5-10-3-1-2-4-13(10)29-7-11/h1-4,8-9,11-12,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,12-,15-,16-,19?/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368192
PNG
(CHEMBL2235605 | CHEMBL604358)
Show SMILES COc1cc2CC(Cc2cc1OC)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H25N5O6/c1-30-13-5-10-3-12(4-11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t15-,17-,18-,21?/m1/s1
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5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368179
PNG
(CHEMBL2236001 | CHEMBL604974)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-24-15-18(22-9-23-19(15)25)21-7-12-6-5-11-3-1-2-4-13(11)12/h1-4,9-10,12,14,16-17,20,26-28H,5-8H2,(H,21,22,23)/t12?,14-,16-,17-,20?/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368183
PNG
(CHEMBL604141)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCc4ccccc4C3)ncnc12
Show InChI InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-6-5-11-3-1-2-4-12(11)7-13/h1-4,9-10,13-14,16-17,20,26-28H,5-8H2,(H,21,22,24)/t13?,14-,16-,17-,20?/m1/s1
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8.40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50085667
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(naphthalen-1-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)ncnc12
Show InChI InChI=1S/C21H21N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10-11,15,17-18,21,27-29H,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
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9.40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50453036
PNG
(CHEMBL2092768)
Show SMILES COc1ccc2CCCC(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
Show InChI InChI=1S/C21H25N5O5/c1-30-12-6-5-11-3-2-4-14(13(11)7-12)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1
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12n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368190
PNG
(CHEMBL2235595 | CHEMBL604142)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3COc4ccccc4C3)ncnc12
Show InChI InChI=1S/C19H21N5O5/c25-6-13-15(26)16(27)19(29-13)24-9-22-14-17(20-8-21-18(14)24)23-11-5-10-3-1-2-4-12(10)28-7-11/h1-4,8-9,11,13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,13-,15-,16-,19?/m1/s1
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14n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368180
PNG
(CHEMBL2235589 | CHEMBL604764)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,10-11,13,15,17-18,21,27-29H,3,5-6,8-9H2,(H,22,23,24)/t13?,15-,17-,18-,21?/m1/s1
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17n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368178
PNG
(CHEMBL2234029 | CHEMBL604763)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-8-4-2-6-12-5-1-3-7-13(12)14/h1,3,5,7,10-11,14-15,17-18,21,27-29H,2,4,6,8-9H2,(H,22,23,25)/t14?,15-,17-,18-,21?/m1/s1
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18n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2166
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H38O4S/c1-6-7-8-16-29(17-15-21-10-12-22(30)13-11-21)19-24(31)26(27(32)33-29)34-25-18-20(2)9-14-23(25)28(3,4)5/h9-14,18,26,30H,6-8,15-17,19H2,1-5H3
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18.4 -45.9n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368211
PNG
(CHEMBL2236011 | CHEMBL604145)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCc4c(O)cccc34)ncnc12
Show InChI InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-12-5-1-4-11-10(12)3-2-6-13(11)27/h2-3,6,8-9,12,14,16-17,20,26-29H,1,4-5,7H2,(H,21,22,24)/t12?,14-,16-,17-,20?/m1/s1
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20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368215
PNG
(CHEMBL2235600 | CHEMBL604558)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19?/m1/s1
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22n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50229184
PNG
(CHEMBL2236003)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCCc4ccccc34)ncnc12
Show InChI InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,9-10,13-14,16-17,20,26-28H,3,5,7-8H2,(H,21,22,24)/t13-,14-,16-,17-,20-/m1/s1
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23n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50453036
PNG
(CHEMBL2092768)
Show SMILES COc1ccc2CCCC(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
Show InChI InChI=1S/C21H25N5O5/c1-30-12-6-5-11-3-2-4-14(13(11)7-12)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1
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23n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368186
PNG
(CHEMBL2236012 | CHEMBL604148)
Show SMILES COc1cccc2C(CCCc12)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H25N5O5/c1-30-14-7-3-4-11-12(14)5-2-6-13(11)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h3-4,7,9-10,13,15,17-18,21,27-29H,2,5-6,8H2,1H3,(H,22,23,25)/t13?,15-,17-,18-,21?/m1/s1
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24n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50085667
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-{6-[(naphthalen-1-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)ncnc12
Show InChI InChI=1S/C21H21N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10-11,15,17-18,21,27-29H,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
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24n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368189
PNG
(CHEMBL2235604 | CHEMBL603926)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3Cc4ccccc4C3)ncnc12
Show InChI InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-5-10-3-1-2-4-11(10)6-12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t13-,15-,16-,19?/m1/s1
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24n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2207
PNG
((6R)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m1/s1
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25n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367311
PNG
(CHEMBL607763)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)C1O[C@H](C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O3/c1-11(8-13-6-4-3-5-7-13)23-17-14-18(21-9-20-17)24(10-22-14)19-16(26)15(25)12(2)27-19/h3-7,9-12,15-16,19,25-26H,8H2,1-2H3,(H,20,21,23)/t11-,12-,15-,16-,19?/m1/s1
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


Article DOI: 10.1021/jm00153a008
BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368212
PNG
(CHEMBL2235590 | CHEMBL604147)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCc4ccccc4C3)ncnc12
Show InChI InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-7-3-6-12-4-1-2-5-13(12)8-14/h1-2,4-5,10-11,14-15,17-18,21,27-29H,3,6-9H2,(H,22,23,25)/t14?,15-,17-,18-,21?/m1/s1
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25n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368217
PNG
(CHEMBL2235608 | CHEMBL604976)
Show SMILES CCCOc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H27N5O5/c1-2-7-31-13-4-5-14-12(8-13)3-6-15(14)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h4-5,8,10-11,15-16,18-19,22,28-30H,2-3,6-7,9H2,1H3,(H,23,24,26)/t15?,16-,18-,19-,22?/m1/s1
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28n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368222
PNG
(CHEMBL2235609 | CHEMBL604767)
Show SMILES CC(C)COc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H29N5O5/c1-12(2)9-32-14-4-5-15-13(7-14)3-6-16(15)27-21-18-22(25-10-24-21)28(11-26-18)23-20(31)19(30)17(8-29)33-23/h4-5,7,10-12,16-17,19-20,23,29-31H,3,6,8-9H2,1-2H3,(H,24,25,27)/t16?,17-,19-,20-,23?/m1/s1
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28n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367310
PNG
(CHEMBL610691)
Show SMILES CSC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N[C@H](C)Cc3ccccc3)ncnc12
Show InChI InChI=1S/C20H25N5O3S/c1-12(8-13-6-4-3-5-7-13)24-18-15-19(22-10-21-18)25(11-23-15)20-17(27)16(26)14(28-20)9-29-2/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,24)/t12-,14-,16-,17-,20?/m1/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


Article DOI: 10.1021/jm00153a008
BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452270
PNG
(CHEMBL2112569)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O
Show InChI InChI=1S/C19H23N5O3/c1-12(7-13-5-3-2-4-6-13)23-17-16-18(21-10-20-17)24(11-22-16)19-15(26)8-14(9-25)27-19/h2-6,10-12,14-15,19,25-26H,7-9H2,1H3,(H,20,21,23)/t12-,14+,15-,19-/m1/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


Article DOI: 10.1021/jm00153a008
BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2205
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m1/s1
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31n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368204
PNG
(CHEMBL2235596 | CHEMBL603397)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCSc4ccccc34)ncnc12
Show InChI InChI=1S/C19H21N5O4S/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-11-5-6-29-13-4-2-1-3-10(11)13/h1-4,8-9,11-12,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,12-,15-,16-,19?/m1/s1
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32n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368207
PNG
(CHEMBL605165)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC3=CCc4ccccc34)ncnc12
Show InChI InChI=1S/C20H21N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-24-15-18(22-9-23-19(15)25)21-7-12-6-5-11-3-1-2-4-13(11)12/h1-4,6,9-10,14,16-17,20,26-28H,5,7-8H2,(H,21,22,23)/t14-,16-,17-,20?/m1/s1
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32n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368218
PNG
(CHEMBL2235607 | CHEMBL603403)
Show SMILES CCOc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H25N5O5/c1-2-30-12-4-5-13-11(7-12)3-6-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h4-5,7,9-10,14-15,17-18,21,27-29H,2-3,6,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21?/m1/s1
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33n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368219
PNG
(CHEMBL3350060 | CHEMBL604351)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCc4ccccc34)ncnc12
Show InChI InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,9-10,13-14,16-17,20,26-28H,3,5,7-8H2,(H,21,22,24)/t13-,14+,16+,17+,20?/m0/s1
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34n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368209
PNG
(CHEMBL2236006 | CHEMBL604768)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCc4ccc(O)cc34)ncnc12
Show InChI InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-13-3-1-2-10-4-5-11(27)6-12(10)13/h4-6,8-9,13-14,16-17,20,26-29H,1-3,7H2,(H,21,22,24)/t13?,14-,16-,17-,20?/m1/s1
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40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368221
PNG
(CHEMBL2235583 | CHEMBL603936)
Show SMILES CCOc1cccc2C(CCCc12)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H27N5O5/c1-2-31-15-8-4-5-12-13(15)6-3-7-14(12)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h4-5,8,10-11,14,16,18-19,22,28-30H,2-3,6-7,9H2,1H3,(H,23,24,26)/t14?,16-,18-,19-,22?/m1/s1
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41n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368191
PNG
(CHEMBL2235999 | CHEMBL604352)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCc4cc(ccc34)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C19H20N6O6/c26-6-13-15(27)16(28)19(31-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(25(29)30)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,26-28H,1,4,6H2,(H,20,21,23)/t12?,13-,15-,16-,19?/m1/s1
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41n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368193
PNG
(CHEMBL2235611 | CHEMBL604769)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCc4cc(Cl)ccc34)ncnc12
Show InChI InChI=1S/C19H20ClN5O4/c20-10-2-3-11-9(5-10)1-4-12(11)24-17-14-18(22-7-21-17)25(8-23-14)19-16(28)15(27)13(6-26)29-19/h2-3,5,7-8,12-13,15-16,19,26-28H,1,4,6H2,(H,21,22,24)/t12?,13-,15-,16-,19?/m1/s1
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41n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50453038
PNG
(CHEMBL2092765)
Show SMILES COc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H23N5O5/c1-29-11-3-4-12-10(6-11)2-5-13(12)24-18-15-19(22-8-21-18)25(9-23-15)20-17(28)16(27)14(7-26)30-20/h3-4,6,8-9,13-14,16-17,20,26-28H,2,5,7H2,1H3,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1
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42n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368216
PNG
(CHEMBL2235606 | CHEMBL604766)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCc4cc(O)ccc34)ncnc12
Show InChI InChI=1S/C19H21N5O5/c25-6-13-15(27)16(28)19(29-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(26)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,25-28H,1,4,6H2,(H,20,21,23)/t12?,13-,15-,16-,19?/m1/s1
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42n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50368207
PNG
(CHEMBL605165)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC3=CCc4ccccc34)ncnc12
Show InChI InChI=1S/C20H21N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-24-15-18(22-9-23-19(15)25)21-7-12-6-5-11-3-1-2-4-13(11)12/h1-4,6,9-10,14,16-17,20,26-28H,5,7-8H2,(H,21,22,23)/t14-,16-,17-,20?/m1/s1
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44n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50453037
PNG
(CHEMBL2092767)
Show SMILES CCCCOc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H29N5O5/c1-2-3-8-32-14-5-6-15-13(9-14)4-7-16(15)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h5-6,9,11-12,16-17,19-20,23,29-31H,2-4,7-8,10H2,1H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1
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44n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50229186
PNG
(CHEMBL2235598)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12?,13-,15-,16-,19-/m1/s1
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46n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50453037
PNG
(CHEMBL2092767)
Show SMILES CCCCOc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H29N5O5/c1-2-3-8-32-14-5-6-15-13(9-14)4-7-16(15)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h5-6,9,11-12,16-17,19-20,23,29-31H,2-4,7-8,10H2,1H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1
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47n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM50453037
PNG
(CHEMBL2092767)
Show SMILES CCCCOc1ccc2C(CCc2c1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H29N5O5/c1-2-3-8-32-14-5-6-15-13(9-14)4-7-16(15)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h5-6,9,11-12,16-17,19-20,23,29-31H,2-4,7-8,10H2,1H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1
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48n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor


J Med Chem 34: 1043-9 (1991)


Article DOI: 10.1021/jm00107a025
BindingDB Entry DOI: 10.7270/Q2HT2PW7
More data for this
Ligand-Target Pair
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