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Compile Data Set for Download or QSAR

Found 819 hits with Last Name = 'maccioni' 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50106422
PNG
(CHEMBL3601892)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1C1CCCCC1
Show InChI InChI=1S/C19H21N3O2S3/c20-27(23,24)16-10-8-14(9-11-16)21-19-22(15-5-2-1-3-6-15)17(13-26-19)18-7-4-12-25-18/h4,7-13,15H,1-3,5-6H2,(H2,20,23,24)/b21-19-
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0.0700n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.280n/an/an/an/an/an/an/an/a



UOS of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 21: 7074-82 (2013)


Article DOI: 10.1016/j.bmc.2013.09.017
BindingDB Entry DOI: 10.7270/Q25D8VTF
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106422
PNG
(CHEMBL3601892)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1C1CCCCC1
Show InChI InChI=1S/C19H21N3O2S3/c20-27(23,24)16-10-8-14(9-11-16)21-19-22(15-5-2-1-3-6-15)17(13-26-19)18-7-4-12-25-18/h4,7-13,15H,1-3,5-6H2,(H2,20,23,24)/b21-19-
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0.460n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50476106
PNG
(CHEMBL385117)
Show SMILES Cc1ccc(\C=N\c2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2S/c1-13-7-9-14(10-8-13)11-18-17-19-16(12-20-17)15-5-3-2-4-6-15/h2-12H,1H3/b18-11+
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0.813n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOB


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM11014
PNG
((-)-(S)1 | (5S)-5-(4-chlorophenyl)-3-(4-methylphen...)
Show SMILES Cc1ccc(cc1)C1=NN([C@@H](C1)c1ccc(Cl)cc1)C(N)=S |r,t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m0/s1
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1 -53.6n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



UOS of Cagliari

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 21: 7074-82 (2013)


Article DOI: 10.1016/j.bmc.2013.09.017
BindingDB Entry DOI: 10.7270/Q25D8VTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(MOUSE)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



National Research Council

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting


J Nat Prod 78: 69-76 (2015)


Article DOI: 10.1021/np500671v
BindingDB Entry DOI: 10.7270/Q2Q52R9R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50476100
PNG
(CHEMBL220548)
Show SMILES Cc1csc(N\N=C\c2ccccc2)n1
Show InChI InChI=1S/C11H11N3S/c1-9-8-15-11(13-9)14-12-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)/b12-7+
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1.30n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOB


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM11004
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)C(N)=S |t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)
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1.5 -52.6n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50106422
PNG
(CHEMBL3601892)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1C1CCCCC1
Show InChI InChI=1S/C19H21N3O2S3/c20-27(23,24)16-10-8-14(9-11-16)21-19-22(15-5-2-1-3-6-15)17(13-26-19)18-7-4-12-25-18/h4,7-13,15H,1-3,5-6H2,(H2,20,23,24)/b21-19-
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1.80n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50367288
PNG
(CHEMBL4175989)
Show SMILES Cc1c(CC(=O)Nc2ccc(cc2)S(N)(=O)=O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
Show InChI InChI=1S/C26H19ClN2O6S/c1-14-19-10-21-22(15-2-4-16(27)5-3-15)13-34-23(21)12-24(19)35-26(31)20(14)11-25(30)29-17-6-8-18(9-7-17)36(28,32)33/h2-10,12-13H,11H2,1H3,(H,29,30)(H2,28,32,33)
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2.40n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM11015
PNG
((+)-(R)1 | (5R)-5-(4-chlorophenyl)-3-(4-methylphen...)
Show SMILES Cc1ccc(cc1)C1=NN([C@H](C1)c1ccc(Cl)cc1)C(N)=S |r,t:8|
Show InChI InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)/t16-/m1/s1
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2.70 -51.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50367330
PNG
(CHEMBL4168142)
Show SMILES Cc1ccc(cc1)-c1coc2cc3oc(=O)c(CC(=O)Nc4ccc(cc4)S(N)(=O)=O)c(C)c3cc12
Show InChI InChI=1S/C27H22N2O6S/c1-15-3-5-17(6-4-15)23-14-34-24-13-25-20(11-22(23)24)16(2)21(27(31)35-25)12-26(30)29-18-7-9-19(10-8-18)36(28,32)33/h3-11,13-14H,12H2,1-2H3,(H,29,30)(H2,28,32,33)
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3.40n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50367290
PNG
(CHEMBL4160871)
Show SMILES Cc1c(CC(=O)Nc2ccc(cc2)S(N)(=O)=O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
Show InChI InChI=1S/C26H20N2O6S/c1-15-19-11-21-22(16-5-3-2-4-6-16)14-33-23(21)13-24(19)34-26(30)20(15)12-25(29)28-17-7-9-18(10-8-17)35(27,31)32/h2-11,13-14H,12H2,1H3,(H,28,29)(H2,27,31,32)
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3.60n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11006
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(N)=S |t:8|
Show InChI InChI=1S/C15H15N3OS/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-19-14)18(17-12)15(16)20/h2-8,13H,9H2,1H3,(H2,16,20)
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4 -50.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50476107
PNG
(CHEMBL375007)
Show SMILES COc1ccc(\C=N\Nc2nc(C)cs2)cc1
Show InChI InChI=1S/C12H13N3OS/c1-9-8-17-12(14-9)15-13-7-10-3-5-11(16-2)6-4-10/h3-8H,1-2H3,(H,14,15)/b13-7+
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4.10n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOB


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271176
PNG
(CHEMBL4130085)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1ccccc1[N+]([O-])=O)C(C)=O |t:14|
Show InChI InChI=1S/C18H16N4O7S/c1-11(23)20-30(27,28)14-9-7-13(8-10-14)17-19-21(12(2)24)18(29-17)15-5-3-4-6-16(15)22(25)26/h3-10,18H,1-2H3,(H,20,23)
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5n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11016
PNG
((-)-(S)4 | (5S)-5-(4-chlorophenyl)-3-(4-fluorophen...)
Show SMILES NC(=S)N1N=C(C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 |r,c:4|
Show InChI InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1
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5 -49.4n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271193
PNG
(CHEMBL4129969)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1ccc(C)cc1)C(C)=O |t:14|
Show InChI InChI=1S/C19H19N3O5S/c1-12-4-6-16(7-5-12)19-22(14(3)24)20-18(27-19)15-8-10-17(11-9-15)28(25,26)21-13(2)23/h4-11,19H,1-3H3,(H,21,23)
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5.20n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106418
PNG
(CHEMBL3601889)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)-c2ccccc2)n1C1CCCCC1
Show InChI InChI=1S/C27H27N3O2S2/c28-34(31,32)25-17-15-23(16-18-25)29-27-30(24-9-5-2-6-10-24)26(19-33-27)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1,3-4,7-8,11-19,24H,2,5-6,9-10H2,(H2,28,31,32)/b29-27-
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5.30n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106416
PNG
(CHEMBL3601887)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(F)cc2F)n1C1CCCCC1
Show InChI InChI=1S/C21H21F2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-
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5.5n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
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



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-fl...


ACS Med Chem Lett 11: 852-856 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00644
BindingDB Entry DOI: 10.7270/Q25B0620
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106419
PNG
(CHEMBL3601886)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)C#N)n1C1CCCCC1
Show InChI InChI=1S/C22H22N4O2S2/c23-14-16-6-8-17(9-7-16)21-15-29-22(26(21)19-4-2-1-3-5-19)25-18-10-12-20(13-11-18)30(24,27)28/h6-13,15,19H,1-5H2,(H2,24,27,28)/b25-22-
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5.80n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11007
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccc(Cl)cc1)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)
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6 -49.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
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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6n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by Lineweaver-Burk plot analysis


ACS Med Chem Lett 9: 1045-1050 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00352
BindingDB Entry DOI: 10.7270/Q21N83TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11005
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccc(C)cc1 |c:10|
Show InChI InChI=1S/C18H19N3S/c1-12-3-7-14(8-4-12)16-11-17(21(20-16)18(19)22)15-9-5-13(2)6-10-15/h3-10,17H,11H2,1-2H3,(H2,19,22)
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6 -49.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM11010
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccc(Cl)cc1)c1cccs1 |c:4|
Show InChI InChI=1S/C14H12ClN3S2/c15-10-5-3-9(4-6-10)12-8-11(13-2-1-7-20-13)17-18(12)14(16)19/h1-7,12H,8H2,(H2,16,19)
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6 -49.0n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106423
PNG
(CHEMBL3601891)
Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1C1CCCCC1
Show InChI InChI=1S/C22H25N3O3S2/c1-28-19-11-7-16(8-12-19)21-15-29-22(25(21)18-5-3-2-4-6-18)24-17-9-13-20(14-10-17)30(23,26)27/h7-15,18H,2-6H2,1H3,(H2,23,26,27)/b24-22-
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6.10n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106424
PNG
(CHEMBL3601890)
Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1C1CCCCC1
Show InChI InChI=1S/C22H25N3O2S2/c1-16-7-9-17(10-8-16)21-15-28-22(25(21)19-5-3-2-4-6-19)24-18-11-13-20(14-12-18)29(23,26)27/h7-15,19H,2-6H2,1H3,(H2,23,26,27)/b24-22-
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6.20n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271194
PNG
(CHEMBL4127617)
Show SMILES COc1ccccc1C1OC(=NN1C(C)=O)c1ccc(cc1)S(=O)(=O)NC(C)=O |c:11|
Show InChI InChI=1S/C19H19N3O6S/c1-12(23)21-29(25,26)15-10-8-14(9-11-15)18-20-22(13(2)24)19(28-18)16-6-4-5-7-17(16)27-3/h4-11,19H,1-3H3,(H,21,23)
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6.20n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271182
PNG
(CHEMBL4129897)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1ccccc1C)C(C)=O |t:14|
Show InChI InChI=1S/C19H19N3O5S/c1-12-6-4-5-7-17(12)19-22(14(3)24)20-18(27-19)15-8-10-16(11-9-15)28(25,26)21-13(2)23/h4-11,19H,1-3H3,(H,21,23)
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6.30n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106421
PNG
(CHEMBL3601893)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1C1CCCCC1
Show InChI InChI=1S/C21H23N3O2S2/c22-28(25,26)19-13-11-17(12-14-19)23-21-24(18-9-5-2-6-10-18)20(15-27-21)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H2,22,25,26)/b23-21-
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6.30n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106413
PNG
(CHEMBL3601883)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(F)cc2)n1C1CCCCC1
Show InChI InChI=1S/C21H22FN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-
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6.40n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106420
PNG
(CHEMBL3601885)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1
Show InChI InChI=1S/C21H21Cl2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-
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6.70n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271198
PNG
(CHEMBL4126627)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1cccc(c1)[N+]([O-])=O)C(C)=O |t:14|
Show InChI InChI=1S/C18H16N4O7S/c1-11(23)20-30(27,28)16-8-6-13(7-9-16)17-19-21(12(2)24)18(29-17)14-4-3-5-15(10-14)22(25)26/h3-10,18H,1-2H3,(H,20,23)
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6.70n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271196
PNG
(CHEMBL4126396)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1ccc(F)cc1)C(C)=O |t:14|
Show InChI InChI=1S/C18H16FN3O5S/c1-11(23)21-28(25,26)16-9-5-13(6-10-16)17-20-22(12(2)24)18(27-17)14-3-7-15(19)8-4-14/h3-10,18H,1-2H3,(H,21,23)
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6.80n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50271202
PNG
(CHEMBL4126466)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=NN(C(O1)c1ccc(F)cc1F)C(C)=O |t:14|
Show InChI InChI=1S/C18H15F2N3O5S/c1-10(24)22-29(26,27)14-6-3-12(4-7-14)17-21-23(11(2)25)18(28-17)15-8-5-13(19)9-16(15)20/h3-9,18H,1-2H3,(H,22,24)
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6.80n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured...


ACS Med Chem Lett 8: 792-796 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00205
BindingDB Entry DOI: 10.7270/Q2FN18PV
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11008
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccc(F)cc1 |c:10|
Show InChI InChI=1S/C17H16FN3S/c1-11-2-4-13(5-3-11)16-10-15(20-21(16)17(19)22)12-6-8-14(18)9-7-12/h2-9,16H,10H2,1H3,(H2,19,22)
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7 -48.6n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106412
PNG
(CHEMBL3601884)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccc(c2)[N+]([O-])=O)n1C1CCCCC1
Show InChI InChI=1S/C21H22N4O4S2/c22-31(28,29)19-11-9-16(10-12-19)23-21-24(17-6-2-1-3-7-17)20(14-30-21)15-5-4-8-18(13-15)25(26)27/h4-5,8-14,17H,1-3,6-7H2,(H2,22,28,29)/b23-21-
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7n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50476114
PNG
(CHEMBL385124)
Show SMILES COc1ccc(\C=N\Nc2nc(C)cs2)cc1OC
Show InChI InChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)16-14-7-10-4-5-11(17-2)12(6-10)18-3/h4-8H,1-3H3,(H,15,16)/b14-7+
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7.10n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOB


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50476100
PNG
(CHEMBL220548)
Show SMILES Cc1csc(N\N=C\c2ccccc2)n1
Show InChI InChI=1S/C11H11N3S/c1-9-8-15-11(13-9)14-12-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)/b12-7+
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7.20n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOA


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50367289
PNG
(CHEMBL1441824)
Show SMILES Cc1c(CC(O)=O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
Show InChI InChI=1S/C20H13FO5/c1-10-13-6-15-16(11-2-4-12(21)5-3-11)9-25-17(15)8-18(13)26-20(24)14(10)7-19(22)23/h2-6,8-9H,7H2,1H3,(H,22,23)
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7.40n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM11009
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccco1)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C14H12FN3OS/c15-10-5-3-9(4-6-10)11-8-12(13-2-1-7-19-13)18(17-11)14(16)20/h1-7,12H,8H2,(H2,16,20)
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8 -48.2n/an/an/an/an/a7.438



Universita degli Studi di Roma La Sapienza



Assay Description
MAO A and MAO B activities were determined spectrophotometrically using kynuramine as substrates. Fluorimetric measurements were recorded with a Perk...


J Med Chem 48: 7113-22 (2005)


Article DOI: 10.1021/jm040903t
BindingDB Entry DOI: 10.7270/Q2JH3JDW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50540747
PNG
(CHEMBL4648617)
Show SMILES CCn1c(cs\c1=N\c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H15Cl2N3O2S2/c1-2-22-16(14-8-3-11(18)9-15(14)19)10-25-17(22)21-12-4-6-13(7-5-12)26(20,23)24/h3-10H,2H2,1H3,(H2,20,23,24)/b21-17+
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8.10n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...


ACS Med Chem Lett 11: 852-856 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00644
BindingDB Entry DOI: 10.7270/Q25B0620
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50106417
PNG
(CHEMBL3601888)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)[N+]([O-])=O)n1C1CCCCC1
Show InChI InChI=1S/C21H22N4O4S2/c22-31(28,29)19-12-8-16(9-13-19)23-21-24(17-4-2-1-3-5-17)20(14-30-21)15-6-10-18(11-7-15)25(26)27/h6-14,17H,1-5H2,(H2,22,28,29)/b23-21-
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8.30n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem Lett 25: 3281-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.076
BindingDB Entry DOI: 10.7270/Q2RB76CZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50367287
PNG
(CHEMBL4168368)
Show SMILES Cc1ccc(cc1)-c1coc2cc3oc(=O)c(CC(O)=O)c(C)c3cc12
Show InChI InChI=1S/C21H16O5/c1-11-3-5-13(6-4-11)17-10-25-18-9-19-14(7-16(17)18)12(2)15(8-20(22)23)21(24)26-19/h3-7,9-10H,8H2,1-2H3,(H,22,23)
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9.10n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method


ACS Med Chem Lett 9: 725-729 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00170
BindingDB Entry DOI: 10.7270/Q21Z46Z4
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50476111
PNG
(CHEMBL375807)
Show SMILES Cc1csc(N\N=C\c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C11H10ClN3S/c1-8-7-16-11(14-8)15-13-6-9-2-4-10(12)5-3-9/h2-7H,1H3,(H,14,15)/b13-6+
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9.10n/an/an/an/an/an/an/an/a



Universit?? degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAOB


J Med Chem 50: 707-12 (2007)


Article DOI: 10.1021/jm060869d
BindingDB Entry DOI: 10.7270/Q23J3GQD
More data for this
Ligand-Target Pair
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