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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'cheng' and Initial = 'hj'   
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))
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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Article
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n/an/a 2.72E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127229
PNG
(CHEMBL3629472)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(C)cc3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-5-9-22-17-26(30(32)36-28(22)15-19)27(31)14-13-25-21(16-24(34-3)18-29(25)35-4)10-6-20-7-11-23(33-2)12-8-20/h5-18H,1-4H3/b10-6+,14-13+
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n/an/a 2.78E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
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 2.89E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127240
PNG
(CHEMBL3629807)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(Br)cc3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+
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n/an/a 3.01E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127242
PNG
(CHEMBL3629809)
Show SMILES CCOc1cccc2cc(C(=O)\C=C\c3c(OC)cc(OC)cc3\C=C\c3ccc(OC)cc3)c(=O)oc12
Show InChI InChI=1S/C31H28O7/c1-5-37-28-8-6-7-22-18-26(31(33)38-30(22)28)27(32)16-15-25-21(17-24(35-3)19-29(25)36-4)12-9-20-10-13-23(34-2)14-11-20/h6-19H,5H2,1-4H3/b12-9+,16-15+
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n/an/a 3.20E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127209
PNG
(CHEMBL3629468)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-10-6-19(7-11-22)5-8-20-15-24(35-3)18-29(36-4)25(20)13-14-27(31)26-16-21-9-12-23(34-2)17-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,14-13+
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n/an/a 4.20E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127230
PNG
(CHEMBL3629473)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(C)ccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-5-14-28-22(15-19)17-26(30(32)36-28)27(31)13-12-25-21(16-24(34-3)18-29(25)35-4)9-6-20-7-10-23(33-2)11-8-20/h5-18H,1-4H3/b9-6+,13-12+
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n/an/a 5.09E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127234
PNG
(CHEMBL3629813)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(CC=C)cc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C33H30O7/c1-6-7-22-16-24-19-28(33(35)40-32(24)31(17-22)39-5)29(34)15-14-27-23(18-26(37-3)20-30(27)38-4)11-8-21-9-12-25(36-2)13-10-21/h6,8-20H,1,7H2,2-5H3/b11-8+,15-14+
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n/an/a 5.30E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127231
PNG
(CHEMBL3629810)
Show SMILES CCOc1ccc2cc(C(=O)\C=C\c3c(OC)cc(OC)cc3\C=C\c3ccc(OC)cc3)c(=O)oc2c1
Show InChI InChI=1S/C31H28O7/c1-5-37-24-13-10-22-17-27(31(33)38-29(22)18-24)28(32)15-14-26-21(16-25(35-3)19-30(26)36-4)9-6-20-7-11-23(34-2)12-8-20/h6-19H,5H2,1-4H3/b9-6+,15-14+
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n/an/a 7.07E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127235
PNG
(CHEMBL3629475)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(Cl)cc3oc2=O)cc1
Show InChI InChI=1S/C29H23ClO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+
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n/an/a 7.36E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127243
PNG
(CHEMBL3629466)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C29H24O6/c1-32-22-12-9-19(10-13-22)8-11-20-16-23(33-2)18-28(34-3)24(20)14-15-26(30)25-17-21-6-4-5-7-27(21)35-29(25)31/h4-18H,1-3H3/b11-8+,15-14+
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n/an/a 9.17E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127236
PNG
(CHEMBL3629474)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(F)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23FO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a 1.02E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127241
PNG
(CHEMBL3629808)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a 1.21E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127210
PNG
(CHEMBL3629470)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3c(OC)cccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-21-12-9-19(10-13-21)8-11-20-16-22(34-2)17-29(36-4)23(20)14-15-26(31)24-18-25-27(35-3)6-5-7-28(25)37-30(24)32/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a 1.45E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127211
PNG
(CHEMBL3629471)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(C)c3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-6-5-7-22-17-26(30(32)36-29(19)22)27(31)15-14-25-21(16-24(34-3)18-28(25)35-4)11-8-20-9-12-23(33-2)13-10-20/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127232
PNG
(CHEMBL3629811)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
Show InChI InChI=1S/C31H28O8/c1-34-21-10-7-19(8-11-21)6-9-20-14-22(35-2)15-28(37-4)24(20)12-13-27(32)25-18-26-29(38-5)16-23(36-3)17-30(26)39-31(25)33/h6-18H,1-5H3/b9-6+,13-12+
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n/an/a 2.12E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127244
PNG
(CHEMBL3629467)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-12-9-19(10-13-22)8-11-20-16-23(34-2)18-28(36-4)24(20)14-15-26(31)25-17-21-6-5-7-27(35-3)29(21)37-30(25)32/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a 2.24E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127230
PNG
(CHEMBL3629473)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(C)ccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-5-14-28-22(15-19)17-26(30(32)36-28)27(31)13-12-25-21(16-24(34-3)18-29(25)35-4)9-6-20-7-10-23(33-2)11-8-20/h5-18H,1-4H3/b9-6+,13-12+
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n/an/a 3.04E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127232
PNG
(CHEMBL3629811)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
Show InChI InChI=1S/C31H28O8/c1-34-21-10-7-19(8-11-21)6-9-20-14-22(35-2)15-28(37-4)24(20)12-13-27(32)25-18-26-29(38-5)16-23(36-3)17-30(26)39-31(25)33/h6-18H,1-5H3/b9-6+,13-12+
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n/an/a 3.55E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127243
PNG
(CHEMBL3629466)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C29H24O6/c1-32-22-12-9-19(10-13-22)8-11-20-16-23(33-2)18-28(34-3)24(20)14-15-26(30)25-17-21-6-4-5-7-27(21)35-29(25)31/h4-18H,1-3H3/b11-8+,15-14+
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n/an/a 4.17E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127236
PNG
(CHEMBL3629474)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(F)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23FO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a 4.43E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127231
PNG
(CHEMBL3629810)
Show SMILES CCOc1ccc2cc(C(=O)\C=C\c3c(OC)cc(OC)cc3\C=C\c3ccc(OC)cc3)c(=O)oc2c1
Show InChI InChI=1S/C31H28O7/c1-5-37-24-13-10-22-17-27(31(33)38-29(22)18-24)28(32)15-14-26-21(16-25(35-3)19-30(26)36-4)9-6-20-7-11-23(34-2)12-8-20/h6-19H,5H2,1-4H3/b9-6+,15-14+
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n/an/a 4.81E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127234
PNG
(CHEMBL3629813)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(CC=C)cc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C33H30O7/c1-6-7-22-16-24-19-28(33(35)40-32(24)31(17-22)39-5)29(34)15-14-27-23(18-26(37-3)20-30(27)38-4)11-8-21-9-12-25(36-2)13-10-21/h6,8-20H,1,7H2,2-5H3/b11-8+,15-14+
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n/an/a 5.05E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127240
PNG
(CHEMBL3629807)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(Br)cc3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+
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n/an/a 5.53E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127229
PNG
(CHEMBL3629472)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(C)cc3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-5-9-22-17-26(30(32)36-28(22)15-19)27(31)14-13-25-21(16-24(34-3)18-29(25)35-4)10-6-20-7-11-23(33-2)12-8-20/h5-18H,1-4H3/b10-6+,14-13+
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n/an/a 5.82E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(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>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127238
PNG
(CHEMBL3629814)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(cc3oc2=O)N(C)C)cc1
Show InChI InChI=1S/C31H29NO6/c1-32(2)23-11-10-22-17-27(31(34)38-29(22)18-23)28(33)15-14-26-21(16-25(36-4)19-30(26)37-5)9-6-20-7-12-24(35-3)13-8-20/h6-19H,1-5H3/b9-6+,15-14+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127233
PNG
(CHEMBL3629812)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C30H25BrO7/c1-34-22-9-6-18(7-10-22)5-8-19-14-23(35-2)17-27(36-3)24(19)11-12-26(32)25-15-20-13-21(31)16-28(37-4)29(20)38-30(25)33/h5-17H,1-4H3/b8-5+,12-11+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127237
PNG
(CHEMBL3629805)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23ClO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127239
PNG
(CHEMBL3629806)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(Br)c3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-21-11-8-18(9-12-21)7-10-19-15-22(34-2)17-27(35-3)23(19)13-14-26(31)24-16-20-5-4-6-25(30)28(20)36-29(24)32/h4-17H,1-3H3/b10-7+,14-13+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127241
PNG
(CHEMBL3629808)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127242
PNG
(CHEMBL3629809)
Show SMILES CCOc1cccc2cc(C(=O)\C=C\c3c(OC)cc(OC)cc3\C=C\c3ccc(OC)cc3)c(=O)oc12
Show InChI InChI=1S/C31H28O7/c1-5-37-28-8-6-7-22-18-26(31(33)38-30(22)28)27(32)16-15-25-21(17-24(35-3)19-29(25)36-4)12-9-20-10-13-23(34-2)14-11-20/h6-19H,5H2,1-4H3/b12-9+,16-15+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127244
PNG
(CHEMBL3629467)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-12-9-19(10-13-22)8-11-20-16-23(34-2)18-28(36-4)24(20)14-15-26(31)25-17-21-6-5-7-27(35-3)29(21)37-30(25)32/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50127208
PNG
(CHEMBL3629469)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(OC)ccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-9-6-19(7-10-22)5-8-20-15-24(35-3)18-29(36-4)25(20)12-13-27(31)26-17-21-16-23(34-2)11-14-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,13-12+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127239
PNG
(CHEMBL3629806)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(Br)c3oc2=O)cc1
Show InChI InChI=1S/C29H23BrO6/c1-33-21-11-8-18(9-12-21)7-10-19-15-22(34-2)17-27(35-3)23(19)13-14-26(31)24-16-20-5-4-6-25(30)28(20)36-29(24)32/h4-17H,1-3H3/b10-7+,14-13+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
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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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127238
PNG
(CHEMBL3629814)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(cc3oc2=O)N(C)C)cc1
Show InChI InChI=1S/C31H29NO6/c1-32(2)23-11-10-22-17-27(31(34)38-29(22)18-23)28(33)15-14-26-21(16-25(36-4)19-30(26)37-5)9-6-20-7-12-24(35-3)13-8-20/h6-19H,1-5H3/b9-6+,15-14+
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n/an/a 6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127237
PNG
(CHEMBL3629805)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
Show InChI InChI=1S/C29H23ClO6/c1-33-22-9-5-18(6-10-22)4-7-19-15-23(34-2)17-28(35-3)24(19)11-12-26(31)25-16-20-14-21(30)8-13-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,12-11+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127235
PNG
(CHEMBL3629475)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(Cl)cc3oc2=O)cc1
Show InChI InChI=1S/C29H23ClO6/c1-33-22-10-5-18(6-11-22)4-7-19-14-23(34-2)17-28(35-3)24(19)12-13-26(31)25-15-20-8-9-21(30)16-27(20)36-29(25)32/h4-17H,1-3H3/b7-4+,13-12+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127233
PNG
(CHEMBL3629812)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
Show InChI InChI=1S/C30H25BrO7/c1-34-22-9-6-18(7-10-22)5-8-19-14-23(35-2)17-27(36-3)24(19)11-12-26(32)25-15-20-13-21(31)16-28(37-4)29(20)38-30(25)33/h5-17H,1-4H3/b8-5+,12-11+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127211
PNG
(CHEMBL3629471)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cccc(C)c3oc2=O)cc1
Show InChI InChI=1S/C30H26O6/c1-19-6-5-7-22-17-26(30(32)36-29(19)22)27(31)15-14-25-21(16-24(34-3)18-28(25)35-4)11-8-20-9-12-23(33-2)13-10-20/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127210
PNG
(CHEMBL3629470)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3c(OC)cccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-21-12-9-19(10-13-21)8-11-20-16-22(34-2)17-29(36-4)23(20)14-15-26(31)24-18-25-27(35-3)6-5-7-28(25)37-30(24)32/h5-18H,1-4H3/b11-8+,15-14+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127208
PNG
(CHEMBL3629469)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3cc(OC)ccc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-9-6-19(7-10-22)5-8-20-15-24(35-3)18-29(36-4)25(20)12-13-27(31)26-17-21-16-23(34-2)11-14-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,13-12+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50127209
PNG
(CHEMBL3629468)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
Show InChI InChI=1S/C30H26O7/c1-33-22-10-6-19(7-11-22)5-8-20-15-24(35-3)18-29(36-4)25(20)13-14-27(31)26-16-21-9-12-23(34-2)17-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,14-13+
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n/an/a>6.00E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate additio...


Eur J Med Chem 103: 185-90 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.055
BindingDB Entry DOI: 10.7270/Q29C7070
More data for this
Ligand-Target Pair
Penicillin-binding protein 1B


(Acinetobacter baumannii)
BDBM50458507
PNG
(CHEMBL4203272)
Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCN(Cc2ccc(cc2)-c2ccccc2)Cc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r|
Show InChI InChI=1S/C49H65N4O6P/c1-3-5-6-7-8-9-10-11-12-19-34-53-38-47(50-51-53)39-58-48(49(54)57-4-2)40-60(55,56)59-35-20-33-52(36-41-25-29-45(30-26-41)43-21-15-13-16-22-43)37-42-27-31-46(32-28-42)44-23-17-14-18-24-44/h13-18,21-32,38,48H,3-12,19-20,33-37,39-40H2,1-2H3,(H,55,56)/t48-/m1/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...


Eur J Med Chem 150: 729-741 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.034
BindingDB Entry DOI: 10.7270/Q27M0BJ9
More data for this
Ligand-Target Pair
Penicillin-binding protein 1B


(Acinetobacter baumannii)
BDBM50458508
PNG
(CHEMBL4211545)
Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCN(C)Cc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r|
Show InChI InChI=1S/C37H57N4O6P/c1-4-6-7-8-9-10-11-12-13-17-26-41-29-35(38-39-41)30-46-36(37(42)45-5-2)31-48(43,44)47-27-18-25-40(3)28-32-21-23-34(24-22-32)33-19-15-14-16-20-33/h14-16,19-24,29,36H,4-13,17-18,25-28,30-31H2,1-3H3,(H,43,44)/t36-/m1/s1
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n/an/a 1.53E+5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...


Eur J Med Chem 150: 729-741 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.034
BindingDB Entry DOI: 10.7270/Q27M0BJ9
More data for this
Ligand-Target Pair
Penicillin-binding protein 1B


(Acinetobacter baumannii)
BDBM50458509
PNG
(CHEMBL4208140)
Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCNCc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r|
Show InChI InChI=1S/C35H53N4O6P/c1-3-5-6-7-8-9-10-11-12-16-24-39-27-33(37-38-39)28-44-34(35(40)43-4-2)29-46(41,42)45-25-23-36-26-30-19-21-32(22-20-30)31-17-14-13-15-18-31/h13-15,17-22,27,34,36H,3-12,16,23-26,28-29H2,1-2H3,(H,41,42)/t34-/m1/s1
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n/an/a 1.57E+5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...


Eur J Med Chem 150: 729-741 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.034
BindingDB Entry DOI: 10.7270/Q27M0BJ9
More data for this
Ligand-Target Pair
Penicillin-binding protein 1B


(Acinetobacter baumannii)
BDBM50458510
PNG
(CHEMBL4211590)
Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCNCc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r|
Show InChI InChI=1S/C36H55N4O6P/c1-3-5-6-7-8-9-10-11-12-16-25-40-28-34(38-39-40)29-45-35(36(41)44-4-2)30-47(42,43)46-26-17-24-37-27-31-20-22-33(23-21-31)32-18-14-13-15-19-32/h13-15,18-23,28,35,37H,3-12,16-17,24-27,29-30H2,1-2H3,(H,42,43)/t35-/m1/s1
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n/an/a 2.32E+5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...


Eur J Med Chem 150: 729-741 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.034
BindingDB Entry DOI: 10.7270/Q27M0BJ9
More data for this
Ligand-Target Pair