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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50001881   
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))
BDBM50449648
PNG
(CHEMBL4161758)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-4-1-5-20-9)19-14(18-11)16-7-8-3-2-6-21-8/h1-6H,7H2,(H3,15,16,18,19)
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n/an/a 0.0360n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449640
PNG
(CHEMBL4172399)
Show SMILES Nc1nc(NCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5O2S/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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n/an/a 0.0400n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449652
PNG
(CHEMBL4172264)
Show SMILES Nc1nc(NCCc2cccs2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5OS2/c16-12-11-14(23-13(18-11)10-4-1-7-21-10)20-15(19-12)17-6-5-9-3-2-8-22-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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n/an/a 0.0450n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449634
PNG
(CHEMBL4167125)
Show SMILES Nc1nc(NCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H21N3O2/c1-22-15-3-2-13-12(4-7-18-13)16(15)17(21)19-14-10-20-8-5-11(14)6-9-20/h2-4,7,11,14,18H,5-6,8-10H2,1H3,(H,19,21)
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n/an/a 0.0590n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449637
PNG
(CHEMBL4162638)
Show SMILES Nc1nc(NCCc2cccnc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H20N2O2/c20-13-3-4-14-15(9-18-16(14)8-13)17(21)7-10-5-11-1-2-12(6-10)19-11/h3-4,8-12,18-20H,1-2,5-7H2
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n/an/a 0.350n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449649
PNG
(CHEMBL4159215)
Show SMILES Nc1nc(NCc2ccsc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N5OS2/c15-11-10-13(22-12(17-10)9-2-1-4-20-9)19-14(18-11)16-6-8-3-5-21-7-8/h1-5,7H,6H2,(H3,15,16,18,19)
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n/an/a 0.410n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
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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n/an/a 0.830n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449650
PNG
(CHEMBL4167813)
Show SMILES Nc1nc(NCc2ccccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H12N6OS/c16-12-11-14(23-13(19-11)10-5-3-7-22-10)21-15(20-12)18-8-9-4-1-2-6-17-9/h1-7H,8H2,(H3,16,18,20,21)
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n/an/a 1.30n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449642
PNG
(CHEMBL4167557)
Show SMILES Nc1nc(NCCc2ccco2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C15H13N5O2S/c16-12-11-14(23-13(18-11)10-4-2-8-22-10)20-15(19-12)17-6-5-9-3-1-7-21-9/h1-4,7-8H,5-6H2,(H3,16,17,19,20)
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n/an/a 4.30n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449638
PNG
(CHEMBL4162037)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1cccs1
Show InChI InChI=1S/C17H15N5OS2/c1-23-11-6-3-2-5-10(11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-7-4-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)
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n/an/a 4.40n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449651
PNG
(CHEMBL4172818)
Show SMILES Nc1nc(NCc2cnccn2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C14H11N7OS/c15-11-10-13(23-12(19-10)9-2-1-5-22-9)21-14(20-11)18-7-8-6-16-3-4-17-8/h1-6H,7H2,(H3,15,18,20,21)
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n/an/a 11n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449643
PNG
(CHEMBL4168016)
Show SMILES Nc1nc(NCc2cccs2)nc2sc(nc12)-c1cccs1
Show InChI InChI=1S/C14H11N5S3/c15-11-10-13(22-12(17-10)9-4-2-6-21-9)19-14(18-11)16-7-8-3-1-5-20-8/h1-6H,7H2,(H3,15,16,18,19)
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n/an/a 18n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50449635
PNG
(CHEMBL4175676)
Show SMILES Nc1nc(NCc2ccncc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)
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n/an/a 19n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


Eur J Med Chem 155: 552-561 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.020
BindingDB Entry DOI: 10.7270/Q2P55R3W
More data for this
Ligand-Target Pair