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Compile Data Set for Download or QSAR

Found 620 hits with Last Name = 'lucarini' and Initial = 'e'   
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 A2a


(Homo sapiens (Human))
BDBM50505384
PNG
(CHEMBL4457393)
Show SMILES COc1c(C)cc(cc1C)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N5O2/c1-12-9-14(10-13(2)17(12)27-3)16-11-24-19(18(21)22-16)23-25(20(24)26)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,21,22)
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0.170n/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 A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408526
PNG
(CHEMBL4163381)
Show SMILES [#6]-[#6](=O)-[#8]-c1ccccc1-[#6](=O)-[#7]-c1ccc([Se;v2][#6]-c2ccc(cc2)S([#7])(=O)=O)cc1
Show InChI InChI=1S/C22H20N2O5SSe/c1-15(25)29-21-5-3-2-4-20(21)22(26)24-17-8-12-19(13-9-17)31-14-16-6-10-18(11-7-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
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0.540n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505386
PNG
(CHEMBL4442908)
Show SMILES NCCC(=O)Nc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N7O2/c21-11-10-17(28)23-14-8-6-13(7-9-14)16-12-26-19(18(22)24-16)25-27(20(26)29)15-4-2-1-3-5-15/h1-9,12H,10-11,21H2,(H2,22,24)(H,23,28)
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0.590n/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 A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556532
PNG
(CHEMBL4753891)
Show SMILES Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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0.790n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00582
BindingDB Entry DOI: 10.7270/Q2NV9PB9
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50408526
PNG
(CHEMBL4163381)
Show SMILES [#6]-[#6](=O)-[#8]-c1ccccc1-[#6](=O)-[#7]-c1ccc([Se;v2][#6]-c2ccc(cc2)S([#7])(=O)=O)cc1
Show InChI InChI=1S/C22H20N2O5SSe/c1-15(25)29-21-5-3-2-4-20(21)22(26)24-17-8-12-19(13-9-17)31-14-16-6-10-18(11-7-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
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0.930n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408524
PNG
(CHEMBL4174088)
Show SMILES NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C34H25N3O7S2Se/c35-46(42,43)24-8-1-19(2-9-24)18-47-25-10-3-20(4-11-25)36-34(45)37-21-5-12-26(29(15-21)33(40)41)32-27-13-6-22(38)16-30(27)44-31-17-23(39)7-14-28(31)32/h1-17,38H,18H2,(H,40,41)(H2,35,42,43)(H2,36,37,45)
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0.940n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50408531
PNG
(CHEMBL4166037)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#6][Se;v2]C#N)cc1
Show InChI InChI=1S/C8H8N2O2SSe/c9-6-14-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5H2,(H2,10,11,12)
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0.970n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50601131
PNG
(CHEMBL5193398)
Show SMILES Cc1c(Br)cn(CCCc2cn(CCCCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
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1.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00582
BindingDB Entry DOI: 10.7270/Q2NV9PB9
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556532
PNG
(CHEMBL4753891)
Show SMILES Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408243
PNG
(CHEMBL4167276)
Show SMILES [#7]-c1ccc([Se;v2][#6]-c2ccc(cc2)S([#7])(=O)=O)cc1
Show InChI InChI=1S/C13H14N2O2SSe/c14-11-3-7-13(8-4-11)19-9-10-1-5-12(6-2-10)18(15,16)17/h1-8H,9,14H2,(H2,15,16,17)
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1.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556542
PNG
(CHEMBL4780771)
Show SMILES Cc1nc(OCc2ccc(F)cc2)c(cc1Br)C(=O)NC1CCCCCC1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50408534
PNG
(CHEMBL4162595)
Show SMILES [#7]S(=O)(=O)c1ccc([Se;v2][#6]-c2ccccc2)cc1
Show InChI InChI=1S/C13H13NO2SSe/c14-17(15,16)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,14,15,16)
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1.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505387
PNG
(CHEMBL4452162)
Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C20H16N6O2/c1-2-17(27)22-14-10-8-13(9-11-14)16-12-25-19(18(21)23-16)24-26(20(25)28)15-6-4-3-5-7-15/h2-12H,1H2,(H2,21,23)(H,22,27)
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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 [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50601132
PNG
(CHEMBL5204176)
Show SMILES Cc1nc(OCCCCCn2cc(CCCn3cc(Br)c(C)c(NC(=O)C4CCCCCC4)c3=O)nn2)c(cc1Br)C(=O)NC1CCCCCC1
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1.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00582
BindingDB Entry DOI: 10.7270/Q2NV9PB9
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505400
PNG
(CHEMBL4447113)
Show SMILES COc1ccc(c(OC)c1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C19H17N5O3/c1-26-13-8-9-14(16(10-13)27-2)15-11-23-18(17(20)21-15)22-24(19(23)25)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,20,21)
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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 [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505390
PNG
(CHEMBL4447993)
Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(OCCNC(=O)CCCCC2CCSS2)cc1
Show InChI InChI=1S/C27H30N6O3S2/c28-25-26-31-33(20-6-2-1-3-7-20)27(35)32(26)18-23(30-25)19-10-12-21(13-11-19)36-16-15-29-24(34)9-5-4-8-22-14-17-37-38-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,28,30)(H,29,34)
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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 [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113956
BindingDB Entry DOI: 10.7270/Q2X06C4M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505393
PNG
(CHEMBL4460201)
Show SMILES Cc1cc(cc(C)c1O)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C19H17N5O2/c1-11-8-13(9-12(2)16(11)25)15-10-23-18(17(20)21-15)22-24(19(23)26)14-6-4-3-5-7-14/h3-10,25H,1-2H3,(H2,20,21)
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2.5n/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 A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50569716
PNG
(CHEMBL4870611)
Show SMILES Cc1ccc(CN2CCS(=O)(=O)N(CCc3ccc(cc3)S(N)(=O)=O)C2)cc1
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2.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113956
BindingDB Entry DOI: 10.7270/Q2X06C4M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50341390
PNG
(CHEMBL4161665)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#6][Se;v2]c2ccccc2)cc1
Show InChI InChI=1S/C13H13NO2SSe/c14-17(15,16)12-8-6-11(7-9-12)10-18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,14,15,16)
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2.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))
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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2.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from rat adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556532
PNG
(CHEMBL4753891)
Show SMILES Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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2.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574145
PNG
(CHEMBL4849345)
Show SMILES [#7]S(=O)(=O)c1ccc([Se;v2][#6]-[#6](-[#8])-[#6]-[#16]-c2ccccc2)cc1
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3.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574147
PNG
(CHEMBL4868581)
Show SMILES [#7]S(=O)(=O)c1ccc([Se;v2][#6]-[#6](-[#8])-[#6]-[#16]-c2ncccn2)cc1
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3.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50505402
PNG
(CHEMBL4482881)
Show SMILES COc1cc(cc(OC)c1OC)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N5O4/c1-27-15-9-12(10-16(28-2)17(15)29-3)14-11-24-19(18(21)22-14)23-25(20(24)26)13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,21,22)
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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]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50556533
PNG
(CHEMBL4781952)
Show SMILES Cc1c(Cl)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50408524
PNG
(CHEMBL4174088)
Show SMILES NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C34H25N3O7S2Se/c35-46(42,43)24-8-1-19(2-9-24)18-47-25-10-3-20(4-11-25)36-34(45)37-21-5-12-26(29(15-21)33(40)41)32-27-13-6-22(38)16-30(27)44-31-17-23(39)7-14-28(31)32/h1-17,38H,18H2,(H,40,41)(H2,35,42,43)(H2,36,37,45)
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408534
PNG
(CHEMBL4162595)
Show SMILES [#7]S(=O)(=O)c1ccc([Se;v2][#6]-c2ccccc2)cc1
Show InChI InChI=1S/C13H13NO2SSe/c14-17(15,16)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,14,15,16)
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50408531
PNG
(CHEMBL4166037)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#6][Se;v2]C#N)cc1
Show InChI InChI=1S/C8H8N2O2SSe/c9-6-14-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5H2,(H2,10,11,12)
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4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.026
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574150
PNG
(CHEMBL4848929)
Show SMILES [#6]-c1ccccc1[Se;v2][#6]-[#6](-[#8])-[#6][Se;v2]c1ccc(cc1)S([#7])(=O)=O
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
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)


Article DOI: 10.1021/acs.jmedchem.9b00106
BindingDB Entry DOI: 10.7270/Q2PC35TK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574159
PNG
(CHEMBL4873126)
Show SMILES [#6]-[#6]-[#6]-[#6][Se;v2][#6]-[#6](-[#8])-[#6]-[#16]-c1ccc(cc1)S([#7])(=O)=O
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4.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556533
PNG
(CHEMBL4781952)
Show SMILES Cc1c(Cl)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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4.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50505384
PNG
(CHEMBL4457393)
Show SMILES COc1c(C)cc(cc1C)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C20H19N5O2/c1-12-9-14(10-13(2)17(12)27-3)16-11-24-19(18(21)22-16)23-25(20(24)26)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,21,22)
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4.5n/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 A1 receptor expressed in CHO cell membranes by radioligand competition assay


J Med Chem 62: 8511-8531 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00778
BindingDB Entry DOI: 10.7270/Q2ST7T4D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574158
PNG
(CHEMBL4854921)
Show SMILES [#6]-[#8]-c1ccc([Se;v2][#6]-[#6](-[#8])-[#6]-[#16]-c2ccc(cc2)S([#7])(=O)=O)cc1
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4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50556531
PNG
(CHEMBL4779298)
Show SMILES Cc1ccc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
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4.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112858
BindingDB Entry DOI: 10.7270/Q2SQ943D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50574151
PNG
(CHEMBL4874519)
Show SMILES [#6]-[#6]-[#6]-[#6][Se;v2][#6]-[#6](-[#8])-[#6][Se;v2]c1ccc(cc1)S([#7])(=O)=O
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4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113793
BindingDB Entry DOI: 10.7270/Q28S4TRB
More data for this
Ligand-Target Pair
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