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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50048277   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211089
PNG
(CHEMBL3913413)
Show SMILES Nc1nc(NCc2cccc(F)c2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H12FN5OS/c17-10-4-1-3-9(7-10)8-19-16-21-13(18)12-15(22-16)24-14(20-12)11-5-2-6-23-11/h1-7H,8H2,(H3,18,19,21,22)
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0.820n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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0.910n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211093
PNG
(CHEMBL3984266)
Show SMILES CCCCNc1nc(N)c2nc(sc2n1)-c1ccco1
Show InChI InChI=1S/C13H15N5OS/c1-2-3-6-15-13-17-10(14)9-12(18-13)20-11(16-9)8-5-4-7-19-8/h4-5,7H,2-3,6H2,1H3,(H3,14,15,17,18)
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8.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211095
PNG
(CHEMBL3917647)
Show SMILES Nc1nc(NCCc2cccc(O)c2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H15N5O2S/c18-14-13-16(25-15(20-13)12-5-2-8-24-12)22-17(21-14)19-7-6-10-3-1-4-11(23)9-10/h1-5,8-9,23H,6-7H2,(H3,18,19,21,22)
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211082
PNG
(CHEMBL3907658)
Show SMILES COc1cccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)c1
Show InChI InChI=1S/C18H17N5O2S/c1-24-12-5-2-4-11(10-12)7-8-20-18-22-15(19)14-17(23-18)26-16(21-14)13-6-3-9-25-13/h2-6,9-10H,7-8H2,1H3,(H3,19,20,22,23)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211090
PNG
(CHEMBL3963278)
Show SMILES CCCNc1nc(N)c2nc(sc2n1)-c1ccco1
Show InChI InChI=1S/C12H13N5OS/c1-2-5-14-12-16-9(13)8-11(17-12)19-10(15-8)7-4-3-6-18-7/h3-4,6H,2,5H2,1H3,(H3,13,14,16,17)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211076
PNG
(CHEMBL3908770)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H15N5O2S/c18-14-13-16(25-15(20-13)12-2-1-9-24-12)22-17(21-14)19-8-7-10-3-5-11(23)6-4-10/h1-6,9,23H,7-8H2,(H3,18,19,21,22)
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211081
PNG
(CHEMBL3932413)
Show SMILES Nc1nc(NCc2cccc(O)c2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5O2S/c17-13-12-15(24-14(19-12)11-5-2-6-23-11)21-16(20-13)18-8-9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H3,17,18,20,21)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
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22n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211088
PNG
(CHEMBL3935610)
Show SMILES Nc1nc(NCCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H15N5OS/c18-14-13-16(24-15(20-13)12-7-4-10-23-12)22-17(21-14)19-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H3,18,19,21,22)
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211079
PNG
(CHEMBL3934626)
Show SMILES COc1ccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C18H17N5O2S/c1-24-12-6-4-11(5-7-12)8-9-20-18-22-15(19)14-17(23-18)26-16(21-14)13-3-2-10-25-13/h2-7,10H,8-9H2,1H3,(H3,19,20,22,23)
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32n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211077
PNG
(CHEMBL3980049)
Show SMILES Nc1nc(NCCc2ccc(O)c(O)c2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H15N5O3S/c18-14-13-16(26-15(20-13)12-2-1-7-25-12)22-17(21-14)19-6-5-9-3-4-10(23)11(24)8-9/h1-4,7-8,23-24H,5-6H2,(H3,18,19,21,22)
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40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211080
PNG
(CHEMBL3951103)
Show SMILES Nc1nc(NCCCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C18H17N5OS/c19-15-14-17(25-16(21-14)13-9-5-11-24-13)23-18(22-15)20-10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,4,8,10H2,(H3,19,20,22,23)
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58n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211092
PNG
(CHEMBL3898647)
Show SMILES COc1ccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1OC
Show InChI InChI=1S/C19H19N5O3S/c1-25-12-6-5-11(10-14(12)26-2)7-8-21-19-23-16(20)15-18(24-19)28-17(22-15)13-4-3-9-27-13/h3-6,9-10H,7-8H2,1-2H3,(H3,20,21,23,24)
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91n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211091
PNG
(CHEMBL3931329)
Show SMILES COc1ccc(CNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1
Show InChI InChI=1S/C17H15N5O2S/c1-23-11-6-4-10(5-7-11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-3-2-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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171n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50211083
PNG
(CHEMBL3922410)
Show SMILES Nc1nc(Nc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H11N5OS/c16-12-11-14(22-13(18-11)10-7-4-8-21-10)20-15(19-12)17-9-5-2-1-3-6-9/h1-8H,(H3,16,17,19,20)
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782n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
BindingDB Entry DOI: 10.7270/Q2SJ1NST
More data for this
Ligand-Target Pair