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Compile Data Set for Download or QSAR

Found 739 hits with Last Name = 'di cesare mannelli' and Initial = 'l'   
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
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
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0.440n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50432382
PNG
(CHEMBL2348441)
Show SMILES [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc12
Show InChI InChI=1S/C15H11IN6O/c16-12-9-19-21-14-6-11(18-8-10-2-1-5-17-7-10)3-4-13(14)22(23)20-15(12)21/h1-7,9,18H,8H2
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0.450n/an/an/an/an/an/an/an/a



Sintesi e Studio di Eterocicli Biologicamente attivi (HeteroBioLab) Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr


Bioorg Med Chem 21: 2186-98 (2013)


Article DOI: 10.1016/j.bmc.2013.02.027
BindingDB Entry DOI: 10.7270/Q2KD208C
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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0.720n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1 |r|
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0.730n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066128
PNG
(CHEMBL3402964)
Show SMILES NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
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0.75n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
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0.790n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
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0.810n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066128
PNG
(CHEMBL3402964)
Show SMILES NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
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0.860n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066121
PNG
(CHEMBL3402971)
Show SMILES NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
Show InChI InChI=1S/C14H12N2O3S2/c15-21(17,18)14-16-12-7-6-11(8-13(12)20-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,17,18)
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0.890n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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0.900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066125
PNG
(CHEMBL3402967)
Show SMILES NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO3S/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50037971
PNG
(CHEMBL3359414)
Show SMILES CCc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C27H25N5O/c1-2-23-28-26-24(22-16-21(29-32(22)23)19-12-7-4-8-13-19)25(20-14-9-15-20)30-31(27(26)33)17-18-10-5-3-6-11-18/h3-8,10-13,16,20H,2,9,14-15,17H2,1H3
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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 adenosine A1 receptor expressed in CHO cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066126
PNG
(CHEMBL3402966)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c14-21(18,19)13-7-5-12(6-8-13)20-9-10-1-3-11(4-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50038004
PNG
(CHEMBL3359412)
Show SMILES O=c1n(Cc2ccccc2)nc(C2CCC2)c2c3cc(nn3cnc12)-c1ccccc1
Show InChI InChI=1S/C25H21N5O/c31-25-24-22(21-14-20(27-30(21)16-26-24)18-10-5-2-6-11-18)23(19-12-7-13-19)28-29(25)15-17-8-3-1-4-9-17/h1-6,8-11,14,16,19H,7,12-13,15H2
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1.90n/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 cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087044
PNG
(CHEMBL3426540)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccncc1 |c:11|
Show InChI InChI=1S/C14H10N2O4S/c17-14(10-3-6-15-7-4-10)16-12-1-2-13-11(9-12)5-8-21(18,19)20-13/h1-9H,(H,16,17)
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2.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066131
PNG
(CHEMBL3402961)
Show SMILES NS(=O)(=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C9H9NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50427598
PNG
(CHEMBL2322924)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(C)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C20H17N5O2/c1-13-21-17-12-25(15-6-4-3-5-7-15)24-18(17)19(22-13)23-20(26)14-8-10-16(27-2)11-9-14/h3-12H,1-2H3,(H,21,22,23,26)
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2.40n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 56: 2256-69 (2013)


Article DOI: 10.1021/jm400068e
BindingDB Entry DOI: 10.7270/Q29K4CKZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50038025
PNG
(CHEMBL3359421)
Show SMILES S=c1n(Cc2ccccc2)nc(C2CCC2)c2c3cc(nn3cnc12)-c1ccccc1
Show InChI InChI=1S/C25H21N5S/c31-25-24-22(21-14-20(27-30(21)16-26-24)18-10-5-2-6-11-18)23(19-12-7-13-19)28-29(25)15-17-8-3-1-4-9-17/h1-6,8-11,14,16,19H,7,12-13,15H2
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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]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066125
PNG
(CHEMBL3402967)
Show SMILES NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO3S/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087051
PNG
(CHEMBL3426533)
Show SMILES Cc1ccc(cc1)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H13NO4S/c1-11-2-4-12(5-3-11)16(18)17-14-6-7-15-13(10-14)8-9-22(19,20)21-15/h2-10H,1H3,(H,17,18)
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2.40n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
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



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066121
PNG
(CHEMBL3402971)
Show SMILES NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
Show InChI InChI=1S/C14H12N2O3S2/c15-21(17,18)14-16-12-7-6-11(8-13(12)20-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,17,18)
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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 recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
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



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-7 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
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2.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087053
PNG
(CHEMBL3426531)
Show SMILES CC(C)(C)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:15|
Show InChI InChI=1S/C13H15NO4S/c1-13(2,3)12(15)14-10-4-5-11-9(8-10)6-7-19(16,17)18-11/h4-8H,1-3H3,(H,14,15)
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3.20n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
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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3.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50427591
PNG
(CHEMBL2322900)
Show SMILES O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C23H16N6O/c30-23(17-10-7-13-24-14-17)27-22-20-19(15-29(28-20)18-11-5-2-6-12-18)25-21(26-22)16-8-3-1-4-9-16/h1-15H,(H,25,26,27,30)
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3.20n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 56: 2256-69 (2013)


Article DOI: 10.1021/jm400068e
BindingDB Entry DOI: 10.7270/Q29K4CKZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50038029
PNG
(CHEMBL3359413)
Show SMILES Cc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C26H23N5O/c1-17-27-25-23(22-15-21(28-31(17)22)19-11-6-3-7-12-19)24(20-13-8-14-20)29-30(26(25)32)16-18-9-4-2-5-10-18/h2-7,9-12,15,20H,8,13-14,16H2,1H3
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3.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
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




J Med Chem 60: 6428-6439 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00766
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066127
PNG
(CHEMBL3402965)
Show SMILES NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C13H12BrNO3S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H2,15,16,17)
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50038005
PNG
(CHEMBL3359411)
Show SMILES CCc1nc2c(c(nn(Cc3ccccc3)c2=O)C2CCCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C28H27N5O/c1-2-24-29-27-25(23-17-22(30-33(23)24)20-13-7-4-8-14-20)26(21-15-9-10-16-21)31-32(28(27)34)18-19-11-5-3-6-12-19/h3-8,11-14,17,21H,2,9-10,15-16,18H2,1H3
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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 cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087054
PNG
(CHEMBL3426530)
Show SMILES CC(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:12|
Show InChI InChI=1S/C10H9NO4S/c1-7(12)11-9-2-3-10-8(6-9)4-5-16(13,14)15-10/h2-6H,1H3,(H,11,12)
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3.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087048
PNG
(CHEMBL3426536)
Show SMILES O=C(Cc1ccccc1)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H13NO4S/c18-16(10-12-4-2-1-3-5-12)17-14-6-7-15-13(11-14)8-9-22(19,20)21-15/h1-9,11H,10H2,(H,17,18)
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4n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066119
PNG
(CHEMBL3402974)
Show SMILES NS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H9F3N2O3S/c11-10(12,13)9(16)15-4-3-6-5-7(19(14,17)18)1-2-8(6)15/h1-2,5H,3-4H2,(H2,14,17,18)
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4.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
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4.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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
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4.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL




J Med Chem 60: 6428-6439 (2017)


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


(Homo sapiens (Human))
BDBM50038026
PNG
(CHEMBL3359420)
Show SMILES CCc1nc2c(c(nn(Cc3ccccc3)c2=S)C2CCCC2)c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C28H27N5S/c1-2-24-29-27-25(23-17-22(30-33(23)24)20-13-7-4-8-14-20)26(21-15-9-10-16-21)31-32(28(27)34)18-19-11-5-3-6-12-19/h3-8,11-14,17,21H,2,9-10,15-16,18H2,1H3
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins


Eur J Med Chem 89: 32-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.020
BindingDB Entry DOI: 10.7270/Q2KP83SC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087049
PNG
(CHEMBL3426535)
Show SMILES Ic1ccccc1C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C15H10INO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18)
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4.80n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066118
PNG
(CHEMBL3402973)
Show SMILES NS(=O)(=O)c1ccc(cc1)N(CC#C)CC#C
Show InChI InChI=1S/C12H12N2O2S/c1-3-9-14(10-4-2)11-5-7-12(8-6-11)17(13,15)16/h1-2,5-8H,9-10H2,(H2,13,15,16)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50427594
PNG
(CHEMBL2322928)
Show SMILES Cc1nc(NC(=O)c2ccncc2)c2nn(cc2n1)-c1ccccc1
Show InChI InChI=1S/C18H14N6O/c1-12-20-15-11-24(14-5-3-2-4-6-14)23-16(15)17(21-12)22-18(25)13-7-9-19-10-8-13/h2-11H,1H3,(H,20,21,22,25)
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5.20n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 56: 2256-69 (2013)


Article DOI: 10.1021/jm400068e
BindingDB Entry DOI: 10.7270/Q29K4CKZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50427595
PNG
(CHEMBL2322927)
Show SMILES Cc1nc(NC(=O)c2cccnc2)c2nn(cc2n1)-c1ccccc1
Show InChI InChI=1S/C18H14N6O/c1-12-20-15-11-24(14-7-3-2-4-8-14)23-16(15)17(21-12)22-18(25)13-6-5-9-19-10-13/h2-11H,1H3,(H,20,21,22,25)
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5.30n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 56: 2256-69 (2013)


Article DOI: 10.1021/jm400068e
BindingDB Entry DOI: 10.7270/Q29K4CKZ
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




J Med Chem 60: 6428-6439 (2017)


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


(Homo sapiens (Human))
BDBM50427583
PNG
(CHEMBL2322923)
Show SMILES Cc1nc(NC(=O)c2ccccc2)c2nn(cc2n1)-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c1-13-20-16-12-24(15-10-6-3-7-11-15)23-17(16)18(21-13)22-19(25)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,21,22,25)
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5.60n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 56: 2256-69 (2013)


Article DOI: 10.1021/jm400068e
BindingDB Entry DOI: 10.7270/Q29K4CKZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50087053
PNG
(CHEMBL3426531)
Show SMILES CC(C)(C)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:15|
Show InChI InChI=1S/C13H15NO4S/c1-13(2,3)12(15)14-10-4-5-11-9(8-10)6-7-19(16,17)18-11/h4-8H,1-3H3,(H,14,15)
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5.60n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230207
PNG
(CHEMBL4069089)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2oc(=O)ccc2c1
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5.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1828-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.027
BindingDB Entry DOI: 10.7270/Q2KS6T6Q
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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5.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
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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5.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 9003-9011 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01237
More data for this
Ligand-Target Pair
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