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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'yanez' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)
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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10n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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)
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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20n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467992
PNG
(CHEMBL4282681)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
Show InChI InChI=1S/C21H15Cl2N3O2S2/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/h1-13H,(H2,24,27,28)/b25-21-
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53n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467994
PNG
(CHEMBL4279217)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S3/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/h1-13H,(H2,20,23,24)/b21-19-
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60n/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
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 Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467995
PNG
(CHEMBL4279215)
Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O2S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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260n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467990
PNG
(CHEMBL4293285)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16ClN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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280n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467996
PNG
(CHEMBL4282685)
Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O3S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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280n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467991
PNG
(CHEMBL4293288)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C21H17N3O2S2/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/h1-15H,(H2,22,25,26)/b23-21-
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300n/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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467993
PNG
(CHEMBL4289901)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16BrN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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320n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467992
PNG
(CHEMBL4282681)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
Show InChI InChI=1S/C21H15Cl2N3O2S2/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/h1-13H,(H2,24,27,28)/b25-21-
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340n/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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467990
PNG
(CHEMBL4293285)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16ClN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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490n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467990
PNG
(CHEMBL4293285)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16ClN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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650n/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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467992
PNG
(CHEMBL4282681)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
Show InChI InChI=1S/C21H15Cl2N3O2S2/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/h1-13H,(H2,24,27,28)/b25-21-
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750n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467995
PNG
(CHEMBL4279215)
Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O2S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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780n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467993
PNG
(CHEMBL4289901)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16BrN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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800n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50467996
PNG
(CHEMBL4282685)
Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O3S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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840n/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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467994
PNG
(CHEMBL4279217)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S3/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/h1-13H,(H2,20,23,24)/b21-19-
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860n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467995
PNG
(CHEMBL4279215)
Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O2S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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960n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467990
PNG
(CHEMBL4293285)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16ClN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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1.25E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467996
PNG
(CHEMBL4282685)
Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O3S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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2.25E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467995
PNG
(CHEMBL4279215)
Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O2S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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2.26E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467993
PNG
(CHEMBL4289901)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16BrN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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2.44E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467992
PNG
(CHEMBL4282681)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
Show InChI InChI=1S/C21H15Cl2N3O2S2/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/h1-13H,(H2,24,27,28)/b25-21-
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2.78E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50467991
PNG
(CHEMBL4293288)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C21H17N3O2S2/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/h1-15H,(H2,22,25,26)/b23-21-
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3.10E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467996
PNG
(CHEMBL4282685)
Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N3O3S2/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/h2-15H,1H3,(H2,23,26,27)/b24-22-
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3.37E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467994
PNG
(CHEMBL4279217)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S3/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/h1-13H,(H2,20,23,24)/b21-19-
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3.43E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467993
PNG
(CHEMBL4289901)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1
Show InChI InChI=1S/C21H16BrN3O2S2/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/h1-14H,(H2,23,26,27)/b24-21-
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3.46E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50467991
PNG
(CHEMBL4293288)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C21H17N3O2S2/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/h1-15H,(H2,22,25,26)/b23-21-
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3.54E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA9 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467991
PNG
(CHEMBL4293288)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C21H17N3O2S2/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/h1-15H,(H2,22,25,26)/b23-21-
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8.02E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50467994
PNG
(CHEMBL4279217)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S3/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/h1-13H,(H2,20,23,24)/b21-19-
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9.07E+3n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.46n/an/an/an/an/an/a



Dipartimento Farmaco Chimico Tecnologico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amp...


Eur J Med Chem 45: 4490-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.009
BindingDB Entry DOI: 10.7270/Q2FT8M7J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.60n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148940
PNG
(CHEMBL3770019)
Show SMILES CC(=O)N1N=C(O[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(cc1)[N+]([O-])=O |r,c:4|
Show InChI InChI=1S/C16H11Cl2N3O4/c1-9(22)20-16(11-4-7-13(17)14(18)8-11)25-15(19-20)10-2-5-12(6-3-10)21(23)24/h2-8,16H,1H3/t16-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148936
PNG
(CHEMBL3770489)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)c(Cl)c1)c1ccc(cc1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C16H11Cl2N3O4/c1-9(22)20-16(11-4-7-13(17)14(18)8-11)25-15(19-20)10-2-5-12(6-3-10)21(23)24/h2-8,16H,1H3
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n/an/a 9.5n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 19n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148934
PNG
(CHEMBL3770842)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)c(Cl)c1)c1ccc(C)cc1 |c:4|
Show InChI InChI=1S/C17H14Cl2N2O2/c1-10-3-5-12(6-4-10)16-20-21(11(2)22)17(23-16)13-7-8-14(18)15(19)9-13/h3-9,17H,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 19.6n/an/an/an/an/an/a



Dipartimento Farmaco Chimico Tecnologico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amp...


Eur J Med Chem 45: 4490-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.009
BindingDB Entry DOI: 10.7270/Q2FT8M7J
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148937
PNG
(CHEMBL3769637)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 |c:4|
Show InChI InChI=1S/C16H11BrCl2N2O2/c1-9(22)21-16(11-4-7-13(18)14(19)8-11)23-15(20-21)10-2-5-12(17)6-3-10/h2-8,16H,1H3
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n/an/a 68n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352017
PNG
(CHEMBL1823552)
Show SMILES CC(=O)N1N=C(O[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 |r,c:4|
Show InChI InChI=1S/C16H12BrClN2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3/t16-/m1/s1
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n/an/a 82.5n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50376403
PNG
(FR-122047)
Show SMILES COc1ccc(cc1)-c1nc(sc1-c1ccc(OC)cc1)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
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n/an/a 90n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human platelet microsomes assessed as reduction in formation of oxidized TMPD using arachidonic acid as substrate preincubated ...


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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352016
PNG
(CHEMBL1823550)
Show SMILES CC(=O)N1N=C(O[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:4|
Show InChI InChI=1S/C16H12Cl2N2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3/t16-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352010
PNG
(CHEMBL1823540)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)cc1)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C16H12Cl2N2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3
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n/an/a 115n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352010
PNG
(CHEMBL1823540)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)cc1)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C16H12Cl2N2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3
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n/an/a 115n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 120n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus infected sf21 cells assessed as reduction in formation of oxidized TMPD using arachidonic acid as s...


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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352009
PNG
(CHEMBL1823539)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)cc1)c1ccc(cc1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C16H12ClN3O4/c1-10(21)19-16(12-2-6-13(17)7-3-12)24-15(18-19)11-4-8-14(9-5-11)20(22)23/h2-9,16H,1H3
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n/an/a 122n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148941
PNG
(CHEMBL3771328)
Show SMILES CC(=O)N1N=C(O[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 |r,c:4|
Show InChI InChI=1S/C16H11Cl3N2O2/c1-9(22)21-16(11-4-7-13(18)14(19)8-11)23-15(20-21)10-2-5-12(17)6-3-10/h2-8,16H,1H3/t16-/m1/s1
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n/an/a 204n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50148933
PNG
(CHEMBL3770005)
Show SMILES COc1ccc(cc1)C1=NN(C(O1)c1ccc(Cl)c(Cl)c1)C(C)=O |t:9|
Show InChI InChI=1S/C17H14Cl2N2O3/c1-10(22)21-17(12-5-8-14(18)15(19)9-12)24-16(20-21)11-3-6-13(23-2)7-4-11/h3-9,17H,1-2H3
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n/an/a 218n/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based flu...


Eur J Med Chem 108: 542-52 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.026
BindingDB Entry DOI: 10.7270/Q2GX4DFK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50352011
PNG
(CHEMBL1823543)
Show SMILES CC(=O)N1N=C(OC1c1ccc(Cl)cc1)c1ccc(Br)cc1 |c:4|
Show InChI InChI=1S/C16H12BrClN2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3
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n/an/a 221n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay


J Med Chem 54: 6394-8 (2011)


Article DOI: 10.1021/jm2002876
BindingDB Entry DOI: 10.7270/Q26973XK
More data for this
Ligand-Target Pair
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