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Compile Data Set for Download or QSAR

Found 142 hits with Last Name = 'sankaran' and Initial = 'v'   
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
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] A


(Homo sapiens (Human))
BDBM50347294
PNG
(CHEMBL1796449)
Show SMILES COc1ccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)cc1 |c:10|
Show InChI InChI=1S/C23H21N3O2S/c1-28-20-13-9-18(10-14-20)24-23(29)26-22(17-7-11-19(27)12-8-17)15-21(25-26)16-5-3-2-4-6-16/h2-14,22,27H,15H2,1H3,(H,24,29)
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90n/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))
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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91n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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] A


(Homo sapiens (Human))
BDBM50347290
PNG
(CHEMBL1796445)
Show SMILES COc1cccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)c1 |c:11|
Show InChI InChI=1S/C23H21N3O2S/c1-28-18-11-7-10-17(14-18)24-23(29)26-21(19-12-5-6-13-22(19)27)15-20(25-26)16-8-3-2-4-9-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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100n/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] A


(Homo sapiens (Human))
BDBM50347296
PNG
(CHEMBL1796451)
Show SMILES Cc1cccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)c1 |c:10|
Show InChI InChI=1S/C23H21N3OS/c1-16-6-5-9-19(14-16)24-23(28)26-22(18-10-12-20(27)13-11-18)15-21(25-26)17-7-3-2-4-8-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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130n/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] A


(Homo sapiens (Human))
BDBM50347305
PNG
(CHEMBL1796461)
Show SMILES NC(=N)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H15ClN4/c17-13-8-6-12(7-9-13)15-10-14(20-21(15)16(18)19)11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,18,19)
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150n/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] A


(Homo sapiens (Human))
BDBM50347288
PNG
(CHEMBL1796443)
Show SMILES COc1ccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)cc1 |c:10|
Show InChI InChI=1S/C23H21N3O2S/c1-28-18-13-11-17(12-14-18)24-23(29)26-21(19-9-5-6-10-22(19)27)15-20(25-26)16-7-3-2-4-8-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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170n/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] A


(Homo sapiens (Human))
BDBM50347293
PNG
(CHEMBL1796448)
Show SMILES Cc1ccccc1NC(=S)N1N=C(CC1c1ccccc1O)c1ccccc1 |c:12|
Show InChI InChI=1S/C23H21N3OS/c1-16-9-5-7-13-19(16)24-23(28)26-21(18-12-6-8-14-22(18)27)15-20(25-26)17-10-3-2-4-11-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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250n/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] A


(Homo sapiens (Human))
BDBM50347289
PNG
(CHEMBL1796444)
Show SMILES Cc1ccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)cc1 |c:9|
Show InChI InChI=1S/C23H21N3OS/c1-16-11-13-18(14-12-16)24-23(28)26-21(19-9-5-6-10-22(19)27)15-20(25-26)17-7-3-2-4-8-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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290n/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] A


(Homo sapiens (Human))
BDBM50347291
PNG
(CHEMBL1796446)
Show SMILES Cc1cccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)c1 |c:10|
Show InChI InChI=1S/C23H21N3OS/c1-16-8-7-11-18(14-16)24-23(28)26-21(19-12-5-6-13-22(19)27)15-20(25-26)17-9-3-2-4-10-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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300n/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] A


(Homo sapiens (Human))
BDBM50347302
PNG
(CHEMBL1796457)
Show SMILES NC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
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300n/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] A


(Homo sapiens (Human))
BDBM50347292
PNG
(CHEMBL1796447)
Show SMILES COc1ccccc1NC(=S)N1N=C(CC1c1ccccc1O)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H21N3O2S/c1-28-22-14-8-6-12-18(22)24-23(29)26-20(17-11-5-7-13-21(17)27)15-19(25-26)16-9-3-2-4-10-16/h2-14,20,27H,15H2,1H3,(H,24,29)
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310n/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] A


(Homo sapiens (Human))
BDBM50347298
PNG
(CHEMBL1796453)
Show SMILES Cc1ccccc1NC(=S)N1N=C(CC1c1ccc(O)cc1)c1ccccc1 |c:12|
Show InChI InChI=1S/C23H21N3OS/c1-16-7-5-6-10-20(16)24-23(28)26-22(18-11-13-19(27)14-12-18)15-21(25-26)17-8-3-2-4-9-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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310n/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] A


(Homo sapiens (Human))
BDBM50249871
PNG
(3-phenyl-5-p-tolyl-4,5-dihydro-1H-pyrazole-1-carbo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H17N3S/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
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333n/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] A


(Homo sapiens (Human))
BDBM50347295
PNG
(CHEMBL1795357)
Show SMILES COc1cccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)c1 |c:11|
Show InChI InChI=1S/C23H21N3O2S/c1-28-20-9-5-8-18(14-20)24-23(29)26-22(17-10-12-19(27)13-11-17)15-21(25-26)16-6-3-2-4-7-16/h2-14,22,27H,15H2,1H3,(H,24,29)
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350n/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] A


(Homo sapiens (Human))
BDBM50347306
PNG
(CHEMBL1796450)
Show SMILES Cc1ccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)cc1 |c:9|
Show InChI InChI=1S/C23H21N3OS/c1-16-7-11-19(12-8-16)24-23(28)26-22(18-9-13-20(27)14-10-18)15-21(25-26)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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360n/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] A


(Homo sapiens (Human))
BDBM50347304
PNG
(CHEMBL1796459)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=N)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H18N4/c1-12-7-9-14(10-8-12)16-11-15(20-21(16)17(18)19)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H3,18,19)
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400n/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] A


(Homo sapiens (Human))
BDBM50347303
PNG
(CHEMBL1796458)
Show SMILES NC(=S)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H14N4S/c16-15(20)19-14(12-6-8-17-9-7-12)10-13(18-19)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,16,20)
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456n/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] A


(Homo sapiens (Human))
BDBM50347299
PNG
(CHEMBL1796454)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
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490n/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] A


(Homo sapiens (Human))
BDBM50347307
PNG
(CHEMBL1796460)
Show SMILES NC(=N)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H15N5/c16-15(17)20-14(12-6-8-18-9-7-12)10-13(19-20)11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,16,17)
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670n/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))
BDBM50312369
PNG
(5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol...)
Show SMILES NC(=S)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H14ClN3S/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
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805n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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] A


(Homo sapiens (Human))
BDBM50312369
PNG
(5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol...)
Show SMILES NC(=S)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H14ClN3S/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
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805n/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] A


(Homo sapiens (Human))
BDBM50347301
PNG
(CHEMBL1796456)
Show SMILES COc1ccc(cc1)C1CC(=NN1C(N)=O)c1ccccc1 |c:11|
Show InChI InChI=1S/C17H17N3O2/c1-22-14-9-7-13(8-10-14)16-11-15(19-20(16)17(18)21)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,18,21)
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980n/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))
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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1.08E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347302
PNG
(CHEMBL1796457)
Show SMILES NC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
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1.66E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50249871
PNG
(3-phenyl-5-p-tolyl-4,5-dihydro-1H-pyrazole-1-carbo...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H17N3S/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
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1.80E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347301
PNG
(CHEMBL1796456)
Show SMILES COc1ccc(cc1)C1CC(=NN1C(N)=O)c1ccccc1 |c:11|
Show InChI InChI=1S/C17H17N3O2/c1-22-14-9-7-13(8-10-14)16-11-15(19-20(16)17(18)21)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,18,21)
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1.88E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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] A


(Homo sapiens (Human))
BDBM50347297
PNG
(CHEMBL1796452)
Show SMILES COc1ccccc1NC(=S)N1N=C(CC1c1ccc(O)cc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H21N3O2S/c1-28-22-10-6-5-9-19(22)24-23(29)26-21(17-11-13-18(27)14-12-17)15-20(25-26)16-7-3-2-4-8-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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2.15E+3n/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))
BDBM50347299
PNG
(CHEMBL1796454)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)16-11-15(19-20(16)17(18)21)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,21)
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3.20E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347303
PNG
(CHEMBL1796458)
Show SMILES NC(=S)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H14N4S/c16-15(20)19-14(12-6-8-17-9-7-12)10-13(18-19)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,16,20)
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4.00E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347304
PNG
(CHEMBL1796459)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=N)c1ccccc1 |c:10|
Show InChI InChI=1S/C17H18N4/c1-12-7-9-14(10-8-12)16-11-15(20-21(16)17(18)19)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H3,18,19)
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4.11E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347305
PNG
(CHEMBL1796461)
Show SMILES NC(=N)N1N=C(CC1c1ccc(Cl)cc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C16H15ClN4/c17-13-8-6-12(7-9-13)15-10-14(20-21(15)16(18)19)11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,18,19)
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4.22E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347300
PNG
(CHEMBL1796455)
Show SMILES NC(=O)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H14N4O/c16-15(20)19-14(12-6-8-17-9-7-12)10-13(18-19)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,16,20)
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4.79E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347307
PNG
(CHEMBL1796460)
Show SMILES NC(=N)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H15N5/c16-15(17)20-14(12-6-8-18-9-7-12)10-13(19-20)11-4-2-1-3-5-11/h1-9,14H,10H2,(H3,16,17)
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4.80E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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] A


(Homo sapiens (Human))
BDBM50347300
PNG
(CHEMBL1796455)
Show SMILES NC(=O)N1N=C(CC1c1ccncc1)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H14N4O/c16-15(20)19-14(12-6-8-17-9-7-12)10-13(18-19)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,16,20)
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7.00E+3n/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] A


(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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9.06E+3n/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))
BDBM50347293
PNG
(CHEMBL1796448)
Show SMILES Cc1ccccc1NC(=S)N1N=C(CC1c1ccccc1O)c1ccccc1 |c:12|
Show InChI InChI=1S/C23H21N3OS/c1-16-9-5-7-13-19(16)24-23(28)26-21(18-12-6-8-14-22(18)27)15-20(25-26)17-10-3-2-4-11-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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2.20E+4n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347292
PNG
(CHEMBL1796447)
Show SMILES COc1ccccc1NC(=S)N1N=C(CC1c1ccccc1O)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H21N3O2S/c1-28-22-14-8-6-12-18(22)24-23(29)26-20(17-11-5-7-13-21(17)27)15-19(25-26)16-9-3-2-4-10-16/h2-14,20,27H,15H2,1H3,(H,24,29)
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6.00E+4n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347288
PNG
(CHEMBL1796443)
Show SMILES COc1ccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)cc1 |c:10|
Show InChI InChI=1S/C23H21N3O2S/c1-28-18-13-11-17(12-14-18)24-23(29)26-21(19-9-5-6-10-22(19)27)15-20(25-26)16-7-3-2-4-8-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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6.02E+4n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347289
PNG
(CHEMBL1796444)
Show SMILES Cc1ccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)cc1 |c:9|
Show InChI InChI=1S/C23H21N3OS/c1-16-11-13-18(14-12-16)24-23(28)26-21(19-9-5-6-10-22(19)27)15-20(25-26)17-7-3-2-4-8-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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6.99E+4n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347291
PNG
(CHEMBL1796446)
Show SMILES Cc1cccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)c1 |c:10|
Show InChI InChI=1S/C23H21N3OS/c1-16-8-7-11-18(14-16)24-23(28)26-21(19-12-5-6-13-22(19)27)15-20(25-26)17-9-3-2-4-10-17/h2-14,21,27H,15H2,1H3,(H,24,28)
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2.50E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347296
PNG
(CHEMBL1796451)
Show SMILES Cc1cccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)c1 |c:10|
Show InChI InChI=1S/C23H21N3OS/c1-16-6-5-9-19(14-16)24-23(28)26-22(18-10-12-20(27)13-11-18)15-21(25-26)17-7-3-2-4-8-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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2.56E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347306
PNG
(CHEMBL1796450)
Show SMILES Cc1ccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)cc1 |c:9|
Show InChI InChI=1S/C23H21N3OS/c1-16-7-11-19(12-8-16)24-23(28)26-22(18-9-13-20(27)14-10-18)15-21(25-26)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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3.00E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347298
PNG
(CHEMBL1796453)
Show SMILES Cc1ccccc1NC(=S)N1N=C(CC1c1ccc(O)cc1)c1ccccc1 |c:12|
Show InChI InChI=1S/C23H21N3OS/c1-16-7-5-6-10-20(16)24-23(28)26-22(18-11-13-19(27)14-12-18)15-21(25-26)17-8-3-2-4-9-17/h2-14,22,27H,15H2,1H3,(H,24,28)
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3.09E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347295
PNG
(CHEMBL1795357)
Show SMILES COc1cccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)c1 |c:11|
Show InChI InChI=1S/C23H21N3O2S/c1-28-20-9-5-8-18(14-20)24-23(29)26-22(17-10-12-19(27)13-11-17)15-21(25-26)16-6-3-2-4-7-16/h2-14,22,27H,15H2,1H3,(H,24,29)
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3.55E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347294
PNG
(CHEMBL1796449)
Show SMILES COc1ccc(NC(=S)N2N=C(CC2c2ccc(O)cc2)c2ccccc2)cc1 |c:10|
Show InChI InChI=1S/C23H21N3O2S/c1-28-20-13-9-18(10-14-20)24-23(29)26-22(17-7-11-19(27)12-8-17)15-21(25-26)16-5-3-2-4-6-16/h2-14,22,27H,15H2,1H3,(H,24,29)
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4.01E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347290
PNG
(CHEMBL1796445)
Show SMILES COc1cccc(NC(=S)N2N=C(CC2c2ccccc2O)c2ccccc2)c1 |c:11|
Show InChI InChI=1S/C23H21N3O2S/c1-28-18-11-7-10-17(14-18)24-23(29)26-21(19-12-5-6-13-22(19)27)15-20(25-26)16-8-3-2-4-9-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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9.79E+5n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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))
BDBM50347297
PNG
(CHEMBL1796452)
Show SMILES COc1ccccc1NC(=S)N1N=C(CC1c1ccc(O)cc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C23H21N3O2S/c1-28-22-10-6-5-9-19(22)24-23(29)26-21(17-11-13-18(27)14-12-17)15-20(25-26)16-7-3-2-4-8-16/h2-14,21,27H,15H2,1H3,(H,24,29)
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2.13E+6n/an/an/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B 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
Neutrophil elastase


(Homo sapiens (Human))
BDBM50425968
PNG
(CHEMBL2314388)
Show SMILES Oc1c(OS([O-])(=O)=O)cc(cc1OS([O-])(=O)=O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H]1OC(=O)c1cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c1 |r|
Show InChI InChI=1S/C41H32O56S10/c42-28-17(88-98(52,53)54)1-12(2-18(28)89-99(55,56)57)36(47)82-11-27-33(84-37(48)13-3-19(90-100(58,59)60)29(43)20(4-13)91-101(61,62)63)34(85-38(49)14-5-21(92-102(64,65)66)30(44)22(6-14)93-103(67,68)69)35(86-39(50)15-7-23(94-104(70,71)72)31(45)24(8-15)95-105(73,74)75)41(83-27)87-40(51)16-9-25(96-106(76,77)78)32(46)26(10-16)97-107(79,80)81/h1-10,27,33-35,41-46H,11H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/p-10/t27-,33-,34+,35-,41+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501886
PNG
(CHEMBL4475009)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#8]-c2cc(ccc2-[#8]S([#8-])(=O)=O)-c2oc3cc(-[#8]S([#8-])(=O)=O)cc(-[#8]-[#6]-[#6]-[#8]-c4cc(-[#8]S([#8-])(=O)=O)cc5oc(-c6ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c6)c(-[#8]S([#8-])(=O)=O)c(=O)c45)c3c(=O)c2-[#8]S([#8-])(=O)=O)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C49H34O54S11/c50-41-39-33(88-9-10-89-34-16-25(95-106(59,60)61)19-37-40(34)43(52)49(103-114(83,84)85)46(92-37)22-3-6-28(98-109(68,69)70)31(13-22)100-111(74,75)76)15-24(94-105(56,57)58)17-35(39)90-44(47(41)101-112(77,78)79)20-1-4-26(96-107(62,63)64)29(11-20)86-7-8-87-32-14-23(93-104(53,54)55)18-36-38(32)42(51)48(102-113(80,81)82)45(91-36)21-2-5-27(97-108(65,66)67)30(12-21)99-110(71,72)73/h1-6,11-19H,7-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/p-11
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n/an/a 140n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
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