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Compile Data Set for Download or QSAR

Found 230 hits from Birla Institute of Technology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341160
PNG
(3-(anthracen-9-yl)-5-(3-nitrophenyl)-4,5-dihydro-1...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17N3O2/c27-26(28)18-9-5-8-17(13-18)21-14-22(25-24-21)23-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)23/h1-13,21-22H,14H2
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0.310n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341160
PNG
(3-(anthracen-9-yl)-5-(3-nitrophenyl)-4,5-dihydro-1...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17N3O2/c27-26(28)18-9-5-8-17(13-18)21-14-22(25-24-21)23-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)23/h1-13,21-22H,14H2
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0.450n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341161
PNG
(3-(anthracen-9-yl)-5-(4-methoxyphenyl)-4,5-dihydro...)
Show SMILES COc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22-23H,15H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341152
PNG
(3-(anthracen-9-yl)-5-(4-nitrophenyl)-4,5-dihydro-1...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17N3O2/c27-26(28)18-11-9-15(10-12-18)21-14-22(25-24-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
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1.15n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341161
PNG
(3-(anthracen-9-yl)-5-(4-methoxyphenyl)-4,5-dihydro...)
Show SMILES COc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22-23H,15H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341154
PNG
(3-(anthracen-9-yl)-5-(4-chlorophenyl)-4,5-dihydro-...)
Show SMILES Clc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17ClN2/c24-18-11-9-15(10-12-18)21-14-22(26-25-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
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1.80n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341154
PNG
(3-(anthracen-9-yl)-5-(4-chlorophenyl)-4,5-dihydro-...)
Show SMILES Clc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17ClN2/c24-18-11-9-15(10-12-18)21-14-22(26-25-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
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2.10n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341152
PNG
(3-(anthracen-9-yl)-5-(4-nitrophenyl)-4,5-dihydro-1...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H17N3O2/c27-26(28)18-11-9-15(10-12-18)21-14-22(25-24-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
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2.30n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341156
PNG
(3-(anthracen-9-yl)-5-phenyl-4,5-dihydro-1H-pyrazol...)
Show SMILES C1C(N=NC1c1c2ccccc2cc2ccccc12)c1ccccc1
Show InChI InChI=1S/C23H18N2/c1-2-8-16(9-3-1)21-15-22(25-24-21)23-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)23/h1-14,21-22H,15H2
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3.43n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341155
PNG
(3-(anthracen-9-yl)-5-p-tolyl-4,5-dihydro-1H-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C24H20N2/c1-16-10-12-17(13-11-16)22-15-23(26-25-22)24-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)24/h2-14,22-23H,15H2,1H3
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3.56n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341155
PNG
(3-(anthracen-9-yl)-5-p-tolyl-4,5-dihydro-1H-pyrazo...)
Show SMILES Cc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C24H20N2/c1-16-10-12-17(13-11-16)22-15-23(26-25-22)24-20-8-4-2-6-18(20)14-19-7-3-5-9-21(19)24/h2-14,22-23H,15H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341156
PNG
(3-(anthracen-9-yl)-5-phenyl-4,5-dihydro-1H-pyrazol...)
Show SMILES C1C(N=NC1c1c2ccccc2cc2ccccc12)c1ccccc1
Show InChI InChI=1S/C23H18N2/c1-2-8-16(9-3-1)21-15-22(25-24-21)23-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)23/h1-14,21-22H,15H2
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4.21n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341158
PNG
(4-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccc(C2CC(N=N2)c2c3ccccc3cc3ccccc23)c(O)c1
Show InChI InChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20-21,26-27H,13H2
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4.77n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387130
PNG
(4-ureidophenyl sulfamate ring derivative 3o | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H10F3N3O4S/c14-9-5-6-10(12(16)11(9)15)19-13(20)18-7-1-3-8(4-2-7)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
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5n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15613
PNG
(4-chloro-N-(2-morpholin-4-ylethyl)benzamide | 4-ch...)
Show SMILES Clc1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
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5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins


Bioorg Med Chem Lett 21: 4296-300 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.057
BindingDB Entry DOI: 10.7270/Q2C829NS
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341158
PNG
(4-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccc(C2CC(N=N2)c2c3ccccc3cc3ccccc23)c(O)c1
Show InChI InChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20-21,26-27H,13H2
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5.54n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341159
PNG
(2-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES C1C(N=NC1c1c2ccccc2cc2ccccc12)c1ccccn1
Show InChI InChI=1S/C22H17N3/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)22(17)21-14-20(24-25-21)19-11-5-6-12-23-19/h1-13,20-21H,14H2
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5.75n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341157
PNG
(2-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccccc1C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H18N2O/c26-22-12-6-5-11-19(22)20-14-21(25-24-20)23-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)23/h1-13,20-21,26H,14H2
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5.91n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387157
PNG
(4-ureidophenyl sulfamate ring derivative 3az | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C15H15N3O6S/c16-25(20,21)24-12-4-1-10(2-5-12)17-15(19)18-11-3-6-13-14(9-11)23-8-7-22-13/h1-6,9H,7-8H2,(H2,16,20,21)(H2,17,18,19)
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6n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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6n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387125
PNG
(4-ureidophenyl sulfamate ring derivative 3j | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25-26(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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6n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341153
PNG
(4-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H18N2O/c26-18-11-9-15(10-12-18)21-14-22(25-24-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22,26H,14H2
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6.75n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387155
PNG
(4-ureidophenyl sulfamate ring derivative 3as | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3OCCc3c2)cc1
Show InChI InChI=1S/C15H15N3O5S/c16-24(20,21)23-13-4-1-11(2-5-13)17-15(19)18-12-3-6-14-10(9-12)7-8-22-14/h1-6,9H,7-8H2,(H2,16,20,21)(H2,17,18,19)
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7n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387161
PNG
(4-ureidophenyl sulfamate ring derivative 3aw | CHE...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C17H26N4O6S/c1-17(2,3)26-16(23)21-10-8-13(9-11-21)20-15(22)19-12-4-6-14(7-5-12)27-28(18,24)25/h4-7,13H,8-11H2,1-3H3,(H2,18,24,25)(H2,19,20,22)
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7n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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7n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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7.20n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method


Bioorg Med Chem Lett 23: 702-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.100
BindingDB Entry DOI: 10.7270/Q2F19118
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50425411
PNG
(CHEMBL2312573)
Show SMILES Oc1ccc([C@@H]2CC(N=N2)c2c3ccccc3cc3ccccc23)c(O)c1
Show InChI InChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20-21,26-27H,13H2/t20-,21?/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method


Bioorg Med Chem Lett 23: 702-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.100
BindingDB Entry DOI: 10.7270/Q2F19118
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341157
PNG
(2-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccccc1C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H18N2O/c26-22-12-6-5-11-19(22)20-14-21(25-24-20)23-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)23/h1-13,20-21,26H,14H2
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7.35n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50341153
PNG
(4-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES Oc1ccc(cc1)C1CC(N=N1)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C23H18N2O/c26-18-11-9-15(10-12-18)21-14-22(25-24-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22,26H,14H2
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7.51n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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8n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387154
PNG
(4-ureidophenyl sulfamate ring derivative 3ar | CHE...)
Show SMILES CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C16H17N3O6S/c1-2-24-15(20)13-5-3-4-6-14(13)19-16(21)18-11-7-9-12(10-8-11)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21)
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8n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387132
PNG
(4-ureidophenyl sulfamate ring derivative 3q | CHEM...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H17N3O6S/c1-2-24-15(20)11-3-5-12(6-4-11)18-16(21)19-13-7-9-14(10-8-13)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21)
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8n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387122
PNG
(4-ureidophenyl sulfamate ring derivative 3f | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C14H12N4O4S/c15-9-10-1-3-11(4-2-10)17-14(19)18-12-5-7-13(8-6-12)22-23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
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9n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387129
PNG
(4-ureidophenyl sulfamate ring derivative 3n | CHEM...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O4S/c1-19(2)13-7-3-11(4-8-13)17-15(20)18-12-5-9-14(10-6-12)23-24(16,21)22/h3-10H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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9n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387134
PNG
(4-ureidophenyl sulfamate ring derivative 3s | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
Show InChI InChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
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9n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387152
PNG
(4-ureidophenyl sulfamate ring derivative 3ap | CHE...)
Show SMILES CSc1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C14H15N3O4S2/c1-22-13-4-2-3-11(9-13)17-14(18)16-10-5-7-12(8-6-10)21-23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
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9n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387160
PNG
(4-ureidophenyl sulfamate ring derivative 3ay | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccs2)cc1
Show InChI InChI=1S/C13H15N3O4S2/c14-22(18,19)20-11-5-3-10(4-6-11)16-13(17)15-8-7-12-2-1-9-21-12/h1-6,9H,7-8H2,(H2,14,18,19)(H2,15,16,17)
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9n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50341159
PNG
(2-(3-(anthracen-9-yl)-4,5-dihydro-1H-pyrazol-5-yl)...)
Show SMILES C1C(N=NC1c1c2ccccc2cc2ccccc12)c1ccccn1
Show InChI InChI=1S/C22H17N3/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)22(17)21-14-20(24-25-21)19-11-5-6-12-23-19/h1-13,20-21H,14H2
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9.91n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 1969-73 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.030
BindingDB Entry DOI: 10.7270/Q2JM29XC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387163
PNG
(4-ureidophenyl sulfamate ring derivative 3bb | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccn2)cc1
Show InChI InChI=1S/C14H16N4O4S/c15-23(20,21)22-13-6-4-12(5-7-13)18-14(19)17-10-8-11-3-1-2-9-16-11/h1-7,9H,8,10H2,(H2,15,20,21)(H2,17,18,19)
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10n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387121
PNG
(4-ureidophenyl sulfamate ring derivative 3e | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C13H12IN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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10n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387118
PNG
(4-ureidophenyl sulfamate ring derivative 3aj | CHE...)
Show SMILES Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c1-11-2-4-12(5-3-11)10-17-15(19)18-13-6-8-14(9-7-13)22-23(16,20)21/h2-9H,10H2,1H3,(H2,16,20,21)(H2,17,18,19)
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10n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387137
PNG
(4-ureidophenyl sulfamate ring derivative 3v | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C13H11Cl2N3O4S/c14-11-6-3-9(7-12(11)15)18-13(19)17-8-1-4-10(5-2-8)22-23(16,20)21/h1-7H,(H2,16,20,21)(H2,17,18,19)
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10n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387140
PNG
(4-ureidophenyl sulfamate ring derivative 3z | CHEM...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c(C)c1
Show InChI InChI=1S/C15H17N3O5S/c1-10-9-13(22-2)7-8-14(10)18-15(19)17-11-3-5-12(6-4-11)23-24(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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10n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387135
PNG
(4-ureidophenyl sulfamate ring derivative 3t | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C13H10Cl3N3O4S/c14-7-5-10(15)12(11(16)6-7)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
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11n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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12n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387162
PNG
(4-ureidophenyl sulfamate ring derivative 3ba | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccn2)cc1
Show InChI InChI=1S/C13H14N4O4S/c14-22(19,20)21-12-6-4-10(5-7-12)17-13(18)16-9-11-3-1-2-8-15-11/h1-8H,9H2,(H2,14,19,20)(H2,16,17,18)
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12n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387156
PNG
(4-ureidophenyl sulfamate ring derivative 3at | CHE...)
Show SMILES CCOC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C16H17N3O6S/c1-2-24-15(20)11-4-3-5-13(10-11)19-16(21)18-12-6-8-14(9-7-12)25-26(17,22)23/h3-10H,2H2,1H3,(H2,17,22,23)(H2,18,19,21)
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12n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387120
PNG
(4-ureidophenyl sulfamate ring derivative 3d | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C13H12BrN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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13n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM65579
PNG
(4-ureidophenyl sulfamate ring derivative 3ae)
Show SMILES COC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C15H15N3O6S/c1-23-14(19)10-2-4-11(5-3-10)17-15(20)18-12-6-8-13(9-7-12)24-25(16,21)22/h2-9H,1H3,(H2,16,21,22)(H2,17,18,20)
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13n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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15n/an/an/an/an/an/an/an/a



Birla Institute of Technology





J Enzyme Inhib Med Chem 29: 571-81 (2014)


Article DOI: 10.3109/14756366.2013.827677
BindingDB Entry DOI: 10.7270/Q2NC5ZCQ
More data for this
Ligand-Target Pair
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