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Compile Data Set for Download or QSAR

Found 1219 hits with Last Name = 'prasad' and Initial = 'v'   
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
Dimer of Gag-Pol polyprotein [489-587]


(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: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409174
PNG
(CHEMBL169119)
Show SMILES COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C1)C(C)C |c:2|
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-23(32-7)25(26(31)33-28)34-24-14-18(3)22(30)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50457085
PNG
(CHEMBL4203542)
Show SMILES Cc1nc2cc(N3CCN(CCn4c5nc(N)n6nc(nc6c5n(C)c4=O)-c4ccco4)CC3)c(F)cc2o1
Show InChI InChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30)
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 0.0500n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition m...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
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 0.0600n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
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 0.0600n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition m...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457084
PNG
(CHEMBL4217248)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C23H23F2N9O2/c1-30-18-20(28-22(26)34-21(18)27-19(29-34)17-3-2-12-36-17)33(23(30)35)11-8-31-6-9-32(10-7-31)16-5-4-14(24)13-15(16)25/h2-5,12-13H,6-11H2,1H3,(H2,26,28)
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Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
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/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
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/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7

Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50216785
PNG
(CHEMBL61756)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1 |t:33|
Show InChI InChI=1S/C28H32O4S2/c1-17(2)28(15-14-18-10-12-19(29)13-11-18)16-21(30)24(25(31)32-28)34-26-23(27(3,4)5)20-8-6-7-9-22(20)33-26/h6-13,17,29,31H,14-16H2,1-5H3/t28-/m0/s1
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<0.100n/an/an/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2

Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368427
PNG
(CHEMBL1790880 | CHEMBL3349491)
Show SMILES [H][C@@](O)(CN1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37+,38-,40+/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078087
PNG
((S)-6-[2-(4-Amino-phenyl)-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/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457085
PNG
(CHEMBL4203542)
Show SMILES Cc1nc2cc(N3CCN(CCn4c5nc(N)n6nc(nc6c5n(C)c4=O)-c4ccco4)CC3)c(F)cc2o1
Show InChI InChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30)
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 0.150n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50235055
PNG
(CHEMBL4095355)
Show SMILES CCN(CC)C1CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
Show InChI InChI=1S/C24H36N4O3S/c1-5-27(6-2)17-9-11-24(3,12-10-17)22(29)26-23-25-20-19(30-4)8-7-18(21(20)32-23)28-13-15-31-16-14-28/h7-8,17H,5-6,9-16H2,1-4H3,(H,25,26,29)
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 0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...

J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457093
PNG
(CHEMBL4212821)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CCOC3)cc2)c1=O
Show InChI InChI=1S/C27H31N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-3-2-15-39-21)35(27(32)37)14-11-33-9-12-34(13-10-33)18-4-6-19(7-5-18)40-20-8-16-38-17-20/h2-7,15,20H,8-14,16-17H2,1H3,(H2,28,30)
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 0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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 0.210 -57.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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 0.210n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457099
PNG
(CHEMBL4213177)
Show SMILES COc1ccc(cc1)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2ccco2)CC1
Show InChI InChI=1S/C24H27N9O3/c1-29-19-21(27-23(25)33-22(19)26-20(28-33)18-4-3-15-36-18)32(24(29)34)14-11-30-9-12-31(13-10-30)16-5-7-17(35-2)8-6-16/h3-8,15H,9-14H2,1-2H3,(H2,25,27)
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 0.210n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457093
PNG
(CHEMBL4212821)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CCOC3)cc2)c1=O
Show InChI InChI=1S/C27H31N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-3-2-15-39-21)35(27(32)37)14-11-33-9-12-34(13-10-33)18-4-6-19(7-5-18)40-20-8-16-38-17-20/h2-7,15,20H,8-14,16-17H2,1H3,(H2,28,30)
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 0.220n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368430
PNG
(CHEMBL1790874 | CHEMBL3349485)
Show SMILES [H][C@@](O)(CN1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32+,33-,35+,36+/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
Show InChI InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25)
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 0.25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...

J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457097
PNG
(CHEMBL4205884)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CC3)cc2)c1=O
Show InChI InChI=1S/C26H29N9O3/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-3-2-16-37-20)34(26(31)36)15-12-32-10-13-33(14-11-32)17-4-6-18(7-5-17)38-19-8-9-19/h2-7,16,19H,8-15H2,1H3,(H2,27,29)
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 0.25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457092
PNG
(CHEMBL4207914)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CCOCC3)cc2)c1=O
Show InChI InChI=1S/C28H33N9O4/c1-33-23-25(31-27(29)37-26(23)30-24(32-37)22-3-2-16-40-22)36(28(33)38)15-12-34-10-13-35(14-11-34)19-4-6-20(7-5-19)41-21-8-17-39-18-9-21/h2-7,16,21H,8-15,17-18H2,1H3,(H2,29,31)
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 0.260n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457103
PNG
(CHEMBL4217668)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H25F2N9O3/c1-31-18-20(29-23(27)35-21(18)28-19(30-35)17-3-2-14-37-17)34(24(31)36)13-10-32-8-11-33(12-9-32)15-4-6-16(7-5-15)38-22(25)26/h2-7,14,22H,8-13H2,1H3,(H2,27,29)
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 0.270n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50457087
PNG
(CHEMBL4205341)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2ccco2)CC1
Show InChI InChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-4-3-15-39-20)34(26(31)36)14-11-32-9-12-33(13-10-32)18-5-7-19(8-6-18)38-17-16-37-2/h3-8,15H,9-14,16-17H2,1-2H3,(H2,27,29)
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 0.280n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition m...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457092
PNG
(CHEMBL4207914)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CCOCC3)cc2)c1=O
Show InChI InChI=1S/C28H33N9O4/c1-33-23-25(31-27(29)37-26(23)30-24(32-37)22-3-2-16-40-22)36(28(33)38)15-12-34-10-13-35(14-11-34)19-4-6-20(7-5-19)41-21-8-17-39-18-9-21/h2-7,16,21H,8-15,17-18H2,1H3,(H2,29,31)
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 0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
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 0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...

J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457105
PNG
(CHEMBL4212278)
Show SMILES Cn1c2c3nc(nn3c(N)nc2n(CCN2CCN(CC2)c2ccc(cc2)C#N)c1=O)-c1ccco1
Show InChI InChI=1S/C24H24N10O2/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-3-2-14-36-18)33(24(30)35)13-10-31-8-11-32(12-9-31)17-6-4-16(15-25)5-7-17/h2-7,14H,8-13H2,1H3,(H2,26,28)
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 0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457097
PNG
(CHEMBL4205884)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(OC3CC3)cc2)c1=O
Show InChI InChI=1S/C26H29N9O3/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-3-2-16-37-20)34(26(31)36)15-12-32-10-13-33(14-11-32)17-4-6-18(7-5-17)38-19-8-9-19/h2-7,16,19H,8-15H2,1H3,(H2,27,29)
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 0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM470
PNG
(CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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 0.390n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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 0.390n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457085
PNG
(CHEMBL4203542)
Show SMILES Cc1nc2cc(N3CCN(CCn4c5nc(N)n6nc(nc6c5n(C)c4=O)-c4ccco4)CC3)c(F)cc2o1
Show InChI InChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457091
PNG
(CHEMBL4207104)
Show SMILES Cn1c2c(nc(N)n3nc(nc23)-c2ccco2)n(CCN2CCN(CC2)c2ccc(C#N)c(F)c2)c1=O
Show InChI InChI=1S/C24H23FN10O2/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)18-3-2-12-37-18)34(24(31)36)11-8-32-6-9-33(10-7-32)16-5-4-15(14-26)17(25)13-16/h2-5,12-13H,6-11H2,1H3,(H2,27,29)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368420
PNG
(CHEMBL1790890 | CHEMBL3349500)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457107
PNG
(CHEMBL4209408)
Show SMILES COCC(C)Oc1ccc(cc1)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2ccco2)CC1
Show InChI InChI=1S/C27H33N9O4/c1-18(17-38-3)40-20-8-6-19(7-9-20)34-13-10-33(11-14-34)12-15-35-24-22(32(2)27(35)37)25-29-23(21-5-4-16-39-21)31-36(25)26(28)30-24/h4-9,16,18H,10-15,17H2,1-3H3,(H2,28,30)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457086
PNG
(CHEMBL4215754)
Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1
Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50457104
PNG
(CHEMBL4217235)
Show SMILES Cc1ccc(nc1)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2ccco2)CC1
Show InChI InChI=1S/C23H26N10O2/c1-15-5-6-17(25-14-15)31-10-7-30(8-11-31)9-12-32-20-18(29(2)23(32)34)21-26-19(16-4-3-13-35-16)28-33(21)22(24)27-20/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27)
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 0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...

ACS Med Chem Lett 8: 835-840 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00175
BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
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