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Compile Data Set for Download or QSAR

Found 893 hits with Last Name = 'chimenti' and Initial = 'p'   
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
Monoamine Oxidase Type B (MAO-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
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
Monoamine Oxidase Type B (MAO-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
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292171
PNG
(1-[3-(4-Hydroxy-phenyl)-5-(2-methoxy-phenyl)-4,5-d...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)20-17(15-5-3-4-6-18(15)23-2)11-16(19-20)13-7-9-14(22)10-8-13/h3-10,17,22H,11H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-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
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
Monoamine Oxidase Type A (MAO-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
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] A


(Homo sapiens (Human))
BDBM50292163
PNG
(1-[3-(2,4-Dihydroxy-phenyl)-5-(2-methoxy-phenyl)-4...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1O
Show InChI InChI=1S/C18H18N2O4/c1-11(21)20-16(14-5-3-4-6-18(14)24-2)10-15(19-20)13-8-7-12(22)9-17(13)23/h3-9,16,22-23H,10H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type A (MAO-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
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))
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 Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type A (MAO-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
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
Monoamine Oxidase Type A (MAO-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
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
Monoamine Oxidase Type B (MAO-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
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292171
PNG
(1-[3-(4-Hydroxy-phenyl)-5-(2-methoxy-phenyl)-4,5-d...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)20-17(15-5-3-4-6-18(15)23-2)11-16(19-20)13-7-9-14(22)10-8-13/h3-10,17,22H,11H2,1-2H3
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292163
PNG
(1-[3-(2,4-Dihydroxy-phenyl)-5-(2-methoxy-phenyl)-4...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1O
Show InChI InChI=1S/C18H18N2O4/c1-11(21)20-16(14-5-3-4-6-18(14)24-2)10-15(19-20)13-8-7-12(22)9-17(13)23/h3-9,16,22-23H,10H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type A (MAO-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
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292163
PNG
(1-[3-(2,4-Dihydroxy-phenyl)-5-(2-methoxy-phenyl)-4...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1O
Show InChI InChI=1S/C18H18N2O4/c1-11(21)20-16(14-5-3-4-6-18(14)24-2)10-15(19-20)13-8-7-12(22)9-17(13)23/h3-9,16,22-23H,10H2,1-2H3
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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type A (MAO-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
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50292171
PNG
(1-[3-(4-Hydroxy-phenyl)-5-(2-methoxy-phenyl)-4,5-d...)
Show SMILES COc1ccccc1C1CC(=NN1C(C)=O)c1ccc(O)cc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)20-17(15-5-3-4-6-18(15)23-2)11-16(19-20)13-7-9-14(22)10-8-13/h3-10,17,22H,11H2,1-2H3
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human monoamino oxidase A


J Med Chem 47: 2071-4 (2004)


Article DOI: 10.1021/jm031042b
BindingDB Entry DOI: 10.7270/Q28053BQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50051108
PNG
(CHEMBL3310916)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C18H23N3O3S/c1-3-13-21(14-4-2)25(23,24)16-10-8-15(9-11-16)18(22)20-17-7-5-6-12-19-17/h5-12H,3-4,13-14H2,1-2H3,(H,19,20,22)
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9.90n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092544
PNG
(CHEMBL3586219)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccncc1
Show InChI InChI=1S/C18H23N3O3S/c1-3-13-21(14-4-2)25(23,24)17-7-5-15(6-8-17)18(22)20-16-9-11-19-12-10-16/h5-12H,3-4,13-14H2,1-2H3,(H,19,20,22)
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9.90n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(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
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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10 -47.7n/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
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11011
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1cccs1
Show InChI InChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)13-9-12(14-3-2-8-20-14)17-18(13)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
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10 -47.7n/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
Monoamine Oxidase Type A (MAO-A)


(Bos taurus)
BDBM11017
PNG
((+)-(R)4 | (5R)-5-(4-chlorophenyl)-3-(4-fluorophen...)
Show SMILES NC(=S)N1N=C(C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1
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-/m1/s1
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12 -47.2n/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
Monoamine Oxidase Type A (MAO-A)


(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
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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13 -47.0n/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
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11012
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccco1)c1cccs1
Show InChI InChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17)
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20 -45.9n/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 9


(Homo sapiens (Human))
BDBM50092603
PNG
(CHEMBL3586217)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H26N2O3S/c1-3-14-22(15-4-2)26(24,25)19-12-10-18(11-13-19)20(23)21-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,21,23)
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21n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50092595
PNG
(CHEMBL3586220)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C19H23ClN2O3S/c1-3-13-22(14-4-2)26(24,25)16-11-9-15(10-12-16)19(23)21-18-8-6-5-7-17(18)20/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)
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24n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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25n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type A (MAO-A)


(Bos taurus)
BDBM11013
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1cccs1)c1cccs1
Show InChI InChI=1S/C12H11N3S3/c13-12(16)15-9(11-4-2-6-18-11)7-8(14-15)10-3-1-5-17-10/h1-6,9H,7H2,(H2,13,16)
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PubMed
27 -45.1n/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
Monoamine Oxidase Type A (MAO-A)


(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
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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31 -44.7n/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))
BDBM50092595
PNG
(CHEMBL3586220)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C19H23ClN2O3S/c1-3-13-22(14-4-2)26(24,25)16-11-9-15(10-12-16)19(23)21-18-8-6-5-7-17(18)20/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)
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35n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type A (MAO-A)


(Bos taurus)
BDBM11010
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccc(Cl)cc1)c1cccs1
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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41 -44.0n/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
Monoamine Oxidase Type B (MAO-B)


(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
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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50 -43.5n/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
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11013
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1cccs1)c1cccs1
Show InChI InChI=1S/C12H11N3S3/c13-12(16)15-9(11-4-2-6-18-11)7-8(14-15)10-3-1-5-17-10/h1-6,9H,7H2,(H2,13,16)
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50 -43.5n/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
Monoamine Oxidase Type A (MAO-A)


(Bos taurus)
BDBM11011
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1cccs1
Show InChI InChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)13-9-12(14-3-2-8-20-14)17-18(13)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
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50 -43.5n/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
Monoamine Oxidase Type A (MAO-A)


(Bos taurus)
BDBM11012
PNG
(1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)-pyrazo...)
Show SMILES NC(=S)N1N=C(CC1c1ccco1)c1cccs1
Show InChI InChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17)
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50 -43.5n/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
Monoamine Oxidase Type A (MAO-A)


(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
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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50 -43.5n/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 9


(Homo sapiens (Human))
BDBM50092604
PNG
(CHEMBL3586218)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccc1C
Show InChI InChI=1S/C20H26N2O3S/c1-4-14-22(15-5-2)26(24,25)18-12-10-17(11-13-18)20(23)21-19-9-7-6-8-16(19)3/h6-13H,4-5,14-15H2,1-3H3,(H,21,23)
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61n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092601
PNG
(CHEMBL3586215)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCCN1CCCCC1
Show InChI InChI=1S/C20H33N3O3S/c1-3-13-23(14-4-2)27(25,26)19-10-8-18(9-11-19)20(24)21-12-17-22-15-6-5-7-16-22/h8-11H,3-7,12-17H2,1-2H3,(H,21,24)
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66n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092603
PNG
(CHEMBL3586217)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H26N2O3S/c1-3-14-22(15-4-2)26(24,25)19-12-10-18(11-13-19)20(23)21-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,21,23)
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71n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092604
PNG
(CHEMBL3586218)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccc1C
Show InChI InChI=1S/C20H26N2O3S/c1-4-14-22(15-5-2)26(24,25)18-12-10-17(11-13-18)20(23)21-19-9-7-6-8-16(19)3/h6-13H,4-5,14-15H2,1-3H3,(H,21,23)
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105n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50092602
PNG
(CHEMBL3586216)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCCN(CC)CC
Show InChI InChI=1S/C19H33N3O3S/c1-5-14-22(15-6-2)26(24,25)18-11-9-17(10-12-18)19(23)20-13-16-21(7-3)8-4/h9-12H,5-8,13-16H2,1-4H3,(H,20,23)
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110n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50092597
PNG
(CHEMBL3586211)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCC
Show InChI InChI=1S/C15H24N2O3S/c1-4-11-17(12-5-2)21(19,20)14-9-7-13(8-10-14)15(18)16-6-3/h7-10H,4-6,11-12H2,1-3H3,(H,16,18)
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151n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(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
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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170 -40.3n/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 9


(Homo sapiens (Human))
BDBM50092598
PNG
(CHEMBL3586212)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NC1CCCC(C)C1
Show InChI InChI=1S/C20H32N2O3S/c1-4-13-22(14-5-2)26(24,25)19-11-9-17(10-12-19)20(23)21-18-8-6-7-16(3)15-18/h9-12,16,18H,4-8,13-15H2,1-3H3,(H,21,23)
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188n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50051108
PNG
(CHEMBL3310916)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C18H23N3O3S/c1-3-13-21(14-4-2)25(23,24)16-10-8-15(9-11-16)18(22)20-17-7-5-6-12-19-17/h5-12H,3-4,13-14H2,1-2H3,(H,19,20,22)
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199n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092596
PNG
(CHEMBL3586221)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O5S/c1-3-13-21(14-4-2)28(26,27)18-11-5-15(6-12-18)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,20,23)
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206n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50092600
PNG
(CHEMBL3586214)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C20H33N3O4S/c1-3-11-23(12-4-2)28(25,26)19-8-6-18(7-9-19)20(24)21-10-5-13-22-14-16-27-17-15-22/h6-9H,3-5,10-17H2,1-2H3,(H,21,24)
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213n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50092596
PNG
(CHEMBL3586221)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O5S/c1-3-13-21(14-4-2)28(26,27)18-11-5-15(6-12-18)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-12H,3-4,13-14H2,1-2H3,(H,20,23)
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246n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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250n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(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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250n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
More data for this
Ligand-Target Pair
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