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Compile Data Set for Download or QSAR

Found 814 hits with Last Name = 'betti' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138568
PNG
(CHEMBL3754229)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1
Show InChI InChI=1S/C23H17N5O2S/c1-30-17-11-9-15(10-12-17)23(29)26-22-20-18(24-21(25-22)19-8-5-13-31-19)14-28(27-20)16-6-3-2-4-7-16/h2-14H,1H3,(H,24,25,26,29)
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0.0270n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055096
PNG
(CHEMBL3317576)
Show SMILES COc1cccc(CCCc2nc(N)c3nn(cc3n2)-c2ccccc2)c1
Show InChI InChI=1S/C21H21N5O/c1-27-17-11-5-7-15(13-17)8-6-12-19-23-18-14-26(16-9-3-2-4-10-16)25-20(18)21(22)24-19/h2-5,7,9-11,13-14H,6,8,12H2,1H3,(H2,22,23,24)
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0.150n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055099
PNG
(CHEMBL3317579)
Show SMILES Nc1nc(CCCc2cccc(O)c2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-17(13-25(24-19)15-8-2-1-3-9-15)22-18(23-20)11-5-7-14-6-4-10-16(26)12-14/h1-4,6,8-10,12-13,26H,5,7,11H2,(H2,21,22,23)
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0.220n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(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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0.230n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


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 A3


(Homo sapiens (Human))
BDBM50238406
PNG
(CHEMBL4082584)
Show SMILES Oc1ccc(cc1)-n1nc2n(cc([nH]c2=O)-c2ccccc2)c1=O
Show InChI InChI=1S/C17H12N4O3/c22-13-8-6-12(7-9-13)21-17(24)20-10-14(11-4-2-1-3-5-11)18-16(23)15(20)19-21/h1-10,22H,(H,18,23)
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0.370n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138715
PNG
(CHEMBL3753642)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1)c1cccnc1
Show InChI InChI=1S/C21H14N6OS/c28-21(14-6-4-10-22-12-14)25-20-18-16(23-19(24-20)17-9-5-11-29-17)13-27(26-18)15-7-2-1-3-8-15/h1-13H,(H,23,24,25,28)
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0.410n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055098
PNG
(CHEMBL3317578)
Show SMILES Nc1nc(CCCc2ccccc2O)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5O/c21-20-19-16(13-25(24-19)15-9-2-1-3-10-15)22-18(23-20)12-6-8-14-7-4-5-11-17(14)26/h1-5,7,9-11,13,26H,6,8,12H2,(H2,21,22,23)
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0.540n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053929
PNG
(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
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0.650n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A3 receptor


Bioorg Med Chem 23: 9-21 (2014)


Article DOI: 10.1016/j.bmc.2014.11.033
BindingDB Entry DOI: 10.7270/Q24B32XC
More data for this
Ligand-Target Pair
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 A1


(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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0.920n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


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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0.930n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting meth...


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 A1


(Homo sapiens (Human))
BDBM50528492
PNG
(CHEMBL4557250)
Show SMILES Nc1nc(SCc2cccc(CO)c2)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C19H14N4O2S/c20-8-14-17(16-5-2-6-25-16)15(9-21)19(23-18(14)22)26-11-13-4-1-3-12(7-13)10-24/h1-7,24H,10-11H2,(H2,22,23)
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0.980n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528505
PNG
(CHEMBL4521115)
Show SMILES Nc1nc(SCc2cccc(c2)C#N)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C19H11N5OS/c20-8-12-3-1-4-13(7-12)11-26-19-15(10-22)17(16-5-2-6-25-16)14(9-21)18(23)24-19/h1-7H,11H2,(H2,23,24)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528495
PNG
(CHEMBL4521162)
Show SMILES COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5O2S/c1-28-21(27)14-5-2-4-13(8-14)12-29-20-17(10-23)18(15-6-3-7-25-11-15)16(9-22)19(24)26-20/h2-8,11H,12H2,1H3,(H2,24,26)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50413803
PNG
(CHEMBL487754)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H23ClN6O4/c1-2-19-15(27)12-10(25)11(26)16(28-12)24-7-20-9-13(21-8-5-3-4-6-8)22-17(18)23-14(9)24/h7-8,10-12,16,25-26H,2-6H2,1H3,(H,19,27)(H,21,22,23)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138719
PNG
(CHEMBL3753544)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2cn(nc12)-c1ccccc1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H21N5O3/c1-33-20-12-8-17(9-13-20)24-27-22-16-31(19-6-4-3-5-7-19)30-23(22)25(28-24)29-26(32)18-10-14-21(34-2)15-11-18/h3-16H,1-2H3,(H,27,28,29,32)
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055095
PNG
(CHEMBL3317575)
Show SMILES COc1ccccc1CCCc1nc(N)c2nn(cc2n1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O/c1-27-18-12-6-5-8-15(18)9-7-13-19-23-17-14-26(16-10-3-2-4-11-16)25-20(17)21(22)24-19/h2-6,8,10-12,14H,7,9,13H2,1H3,(H2,22,23,24)
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528487
PNG
(CHEMBL4581984)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
Show InChI InChI=1S/C19H13N5O2S/c20-8-13-16(15-5-2-6-26-15)14(9-21)19(24-17(13)22)27-10-11-3-1-4-12(7-11)18(23)25/h1-7H,10H2,(H2,22,24)(H2,23,25)
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528488
PNG
(CHEMBL4440752)
Show SMILES Nc1nc(SCc2cccnc2)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C17H11N5OS/c18-7-12-15(14-4-2-6-23-14)13(8-19)17(22-16(12)20)24-10-11-3-1-5-21-9-11/h1-6,9H,10H2,(H2,20,22)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138721
PNG
(CHEMBL3753976)
Show SMILES O=C(N(C(=O)c1ccco1)c1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1)c1ccco1
Show InChI InChI=1S/C25H15N5O4S/c31-24(18-9-4-12-33-18)30(25(32)19-10-5-13-34-19)23-21-17(26-22(27-23)20-11-6-14-35-20)15-29(28-21)16-7-2-1-3-8-16/h1-15H
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1.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528498
PNG
(CHEMBL4562453)
Show SMILES COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccoc3)c2C#N)c1
Show InChI InChI=1S/C20H14N4O3S/c1-26-20(25)13-4-2-3-12(7-13)11-28-19-16(9-22)17(14-5-6-27-10-14)15(8-21)18(23)24-19/h2-7,10H,11H2,1H3,(H2,23,24)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138498
PNG
(CHEMBL3752840)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C22H15N5OS/c28-22(15-8-3-1-4-9-15)25-21-19-17(23-20(24-21)18-12-7-13-29-18)14-27(26-19)16-10-5-2-6-11-16/h1-14H,(H,23,24,25,28)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138713
PNG
(CHEMBL3751978)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1)c1ccco1
Show InChI InChI=1S/C20H13N5O2S/c26-20(15-8-4-10-27-15)23-19-17-14(21-18(22-19)16-9-5-11-28-16)12-25(24-17)13-6-2-1-3-7-13/h1-12H,(H,21,22,23,26)
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138714
PNG
(CHEMBL3752862)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1)c1cccs1
Show InChI InChI=1S/C20H13N5OS2/c26-20(16-9-5-11-28-16)23-19-17-14(21-18(22-19)15-8-4-10-27-15)12-25(24-17)13-6-2-1-3-7-13/h1-12H,(H,21,22,23,26)
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528485
PNG
(CHEMBL4447663)
Show SMILES Nc1nc(SCc2ccccn2)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C17H11N5OS/c18-8-12-15(14-5-3-7-23-14)13(9-19)17(22-16(12)20)24-10-11-4-1-2-6-21-11/h1-7H,10H2,(H2,20,22)
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2.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528497
PNG
(CHEMBL4517597)
Show SMILES COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
Show InChI InChI=1S/C20H14N4O2S2/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
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2.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238381
PNG
(CHEMBL4064795)
Show SMILES CCOc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C19H17N5O2/c1-2-26-15-10-8-13(9-11-15)16-12-23-18(17(20)21-16)22-24(19(23)25)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21)
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2.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50144806
PNG
(7-Chloro-3-hydroxy-1H-quinazoline-2,4-dione | 7-ch...)
Show SMILES On1c(=O)[nH]c2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C8H5ClN2O3/c9-4-1-2-5-6(3-4)10-8(13)11(14)7(5)12/h1-3,14H,(H,10,13)
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3.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238386
PNG
(CHEMBL4068548)
Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1cccc(O)c1
Show InChI InChI=1S/C17H13N5O2/c18-15-16-20-22(12-6-2-1-3-7-12)17(24)21(16)10-14(19-15)11-5-4-8-13(23)9-11/h1-10,23H,(H2,18,19)
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138635
PNG
(CHEMBL3754475)
Show SMILES O=C(Cc1ccccc1)Nc1nc(nc2cn(nc12)-c1ccccc1)-c1cccs1
Show InChI InChI=1S/C23H17N5OS/c29-20(14-16-8-3-1-4-9-16)25-23-21-18(24-22(26-23)19-12-7-13-30-19)15-28(27-21)17-10-5-2-6-11-17/h1-13,15H,14H2,(H,24,25,26,29)
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50211087
PNG
(CHEMBL3958838)
Show SMILES COc1ccccc1CNc1nc(N)c2nc(sc2n1)-c1ccco1
Show InChI InChI=1S/C17H15N5O2S/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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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


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))
BDBM50168108
PNG
(CHEMBL3799351)
Show SMILES COc1ccccc1Cn1cc2nc(nc(N)c2n1)-c1ccc(C)o1
Show InChI InChI=1S/C18H17N5O2/c1-11-7-8-15(25-11)18-20-13-10-23(22-16(13)17(19)21-18)9-12-5-3-4-6-14(12)24-2/h3-8,10H,9H2,1-2H3,(H2,19,20,21)
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3.60n/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 after 60 mins by scintillation counting method


Bioorg Med Chem 24: 2794-808 (2016)


Article DOI: 10.1016/j.bmc.2016.04.048
BindingDB Entry DOI: 10.7270/Q23X88JC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50528500
PNG
(CHEMBL4582498)
Show SMILES Nc1nc(SCc2cccc(c2)C(O)=O)c(C#N)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C19H12N4O3S/c20-8-13-16(15-5-2-6-26-15)14(9-21)18(23-17(13)22)27-10-11-3-1-4-12(7-11)19(24)25/h1-7H,10H2,(H2,22,23)(H,24,25)
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4.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 62: 6894-6912 (2019)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50238777
PNG
(CHEMBL4096515)
Show SMILES On1c(=O)[nH]c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C8H5N3O5/c12-7-5-3-4(11(15)16)1-2-6(5)9-8(13)10(7)14/h1-3,14H,(H,9,13)
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4.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238384
PNG
(CHEMBL4059885)
Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C20H15N5O2/c1-2-11-27-16-10-6-7-14(12-16)17-13-24-19(18(21)22-17)23-25(20(24)26)15-8-4-3-5-9-15/h1,3-10,12-13H,11H2,(H2,21,22)
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5.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50168101
PNG
(CHEMBL3800587)
Show SMILES COc1cccc(Cn2cc3nc(nc(N)c3n2)-c2ccc(C)o2)c1
Show InChI InChI=1S/C18H17N5O2/c1-11-6-7-15(25-11)18-20-14-10-23(22-16(14)17(19)21-18)9-12-4-3-5-13(8-12)24-2/h3-8,10H,9H2,1-2H3,(H2,19,20,21)
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5.30n/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 after 60 mins by scintillation counting method


Bioorg Med Chem 24: 2794-808 (2016)


Article DOI: 10.1016/j.bmc.2016.04.048
BindingDB Entry DOI: 10.7270/Q23X88JC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055094
PNG
(CHEMBL3317574)
Show SMILES Nc1nc(CCCc2ccccc2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5/c21-20-19-17(14-25(24-19)16-11-5-2-6-12-16)22-18(23-20)13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,14H,7,10,13H2,(H2,21,22,23)
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5.30n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 84: 614-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.060
BindingDB Entry DOI: 10.7270/Q2BG2QNH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50055094
PNG
(CHEMBL3317574)
Show SMILES Nc1nc(CCCc2ccccc2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H19N5/c21-20-19-17(14-25(24-19)16-11-5-2-6-12-16)22-18(23-20)13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,14H,7,10,13H2,(H2,21,22,23)
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5.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method


Bioorg Med Chem 24: 2794-808 (2016)


Article DOI: 10.1016/j.bmc.2016.04.048
BindingDB Entry DOI: 10.7270/Q23X88JC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50168099
PNG
(CHEMBL3798766)
Show SMILES COc1ccccc1Cn1cc2nc(nc(N)c2n1)-c1ccco1
Show InChI InChI=1S/C17H15N5O2/c1-23-13-6-3-2-5-11(13)9-22-10-12-15(21-22)16(18)20-17(19-12)14-7-4-8-24-14/h2-8,10H,9H2,1H3,(H2,18,19,20)
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5.40n/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 after 60 mins by scintillation counting method


Bioorg Med Chem 24: 2794-808 (2016)


Article DOI: 10.1016/j.bmc.2016.04.048
BindingDB Entry DOI: 10.7270/Q23X88JC
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50144809
PNG
(5,7-Dichloro-3-hydroxy-1H-quinazoline-2,4-dione | ...)
Show SMILES On1c(=O)[nH]c2cc(Cl)cc(Cl)c2c1=O
Show InChI InChI=1S/C8H4Cl2N2O3/c9-3-1-4(10)6-5(2-3)11-8(14)12(15)7(6)13/h1-2,15H,(H,11,14)
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5.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138497
PNG
(CHEMBL3754500)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1ccccc1)c1cccs1
Show InChI InChI=1S/C22H15N5OS/c28-22(18-12-7-13-29-18)25-21-19-17(14-27(26-19)16-10-5-2-6-11-16)23-20(24-21)15-8-3-1-4-9-15/h1-14H,(H,23,24,25,28)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50238777
PNG
(CHEMBL4096515)
Show SMILES On1c(=O)[nH]c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C8H5N3O5/c12-7-5-3-4(11(15)16)1-2-6(5)9-8(13)10(7)14/h1-3,14H,(H,9,13)
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6.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50168104
PNG
(CHEMBL3799848)
Show SMILES Cc1ccc(o1)-c1nc(N)c2nn(Cc3ccccc3Cl)cc2n1
Show InChI InChI=1S/C17H14ClN5O/c1-10-6-7-14(24-10)17-20-13-9-23(22-15(13)16(19)21-17)8-11-4-2-3-5-12(11)18/h2-7,9H,8H2,1H3,(H2,19,20,21)
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6.20n/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 after 60 mins by scintillation counting method


Bioorg Med Chem 24: 2794-808 (2016)


Article DOI: 10.1016/j.bmc.2016.04.048
BindingDB Entry DOI: 10.7270/Q23X88JC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50138718
PNG
(CHEMBL3751909)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccccc2)c2nn(cc2n1)-c1ccccc1
Show InChI InChI=1S/C25H19N5O2/c1-32-20-14-12-17(13-15-20)23-26-21-16-30(19-10-6-3-7-11-19)29-22(21)24(27-23)28-25(31)18-8-4-2-5-9-18/h2-16H,1H3,(H,26,27,28,31)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method


Eur J Med Chem 108: 117-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.015
BindingDB Entry DOI: 10.7270/Q2NK3GWZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50041209
PNG
(CHEMBL3355971)
Show SMILES CCC(=O)N1Cc2nc(nn2-c2cc(C)ccc12)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c1-3-18(24)22-12-17-20-19(14-7-5-4-6-8-14)21-23(17)16-11-13(2)9-10-15(16)22/h4-11H,3,12H2,1-2H3
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6.5n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 23: 9-21 (2014)


Article DOI: 10.1016/j.bmc.2014.11.033
BindingDB Entry DOI: 10.7270/Q24B32XC
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50144807
PNG
(7-Chloro-3-hydroxy-6-[1,2,4]triazol-4-yl-1H-quinaz...)
Show SMILES On1c(=O)[nH]c2cc(Cl)c(cc2c1=O)-n1cnnc1
Show InChI InChI=1S/C10H6ClN5O3/c11-6-2-7-5(9(17)16(19)10(18)14-7)1-8(6)15-3-12-13-4-15/h1-4,19H,(H,14,18)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay


J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
BindingDB Entry DOI: 10.7270/Q2GT5QG3
More data for this
Ligand-Target Pair
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