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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'abbas' and Initial = 'n'   
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))
BDBM218829
PNG
(1,4-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-9-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-13-18(14-12-17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)10-8-6-2/h11-16H,5-10H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 1n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50044260
PNG
(CHEMBL3310053)
Show SMILES Cc1ncc(n1CCOc1ncnc2ccccc12)[N+]([O-])=O
Show InChI InChI=1S/C14H13N5O3/c1-10-15-8-13(19(20)21)18(10)6-7-22-14-11-4-2-3-5-12(11)16-9-17-14/h2-5,8-9H,6-7H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 76: 193-244 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.005
BindingDB Entry DOI: 10.7270/Q26T0P8M
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.5n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218826
PNG
(1,2-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)17-9-3-5-11-19(17)33)21-13-7-8-14-22(21)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)18-10-4-6-12-20(18)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 9n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50044259
PNG
(CHEMBL3310052)
Show SMILES Oc1ncnc2c(ccc(Nc3ccc(NC(=O)Nc4ccc(cc4Cl)C(F)(F)F)cc3)c12)[N+]([O-])=O
Show InChI InChI=1S/C22H14ClF3N6O4/c23-14-9-11(22(24,25)26)1-6-15(14)31-21(34)30-13-4-2-12(3-5-13)29-16-7-8-17(32(35)36)19-18(16)20(33)28-10-27-19/h1-10,29H,(H,27,28,33)(H2,30,31,34)
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n/an/a 12n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 76: 193-244 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.005
BindingDB Entry DOI: 10.7270/Q26T0P8M
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 19.6n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50044261
PNG
(CHEMBL3310054)
Show SMILES Brc1ccc(Nc2ncnc3ccc(NC(=O)Cc4cccc(Br)c4)cc23)cc1
Show InChI InChI=1S/C22H16Br2N4O/c23-15-4-6-17(7-5-15)28-22-19-12-18(8-9-20(19)25-13-26-22)27-21(29)11-14-2-1-3-16(24)10-14/h1-10,12-13H,11H2,(H,27,29)(H,25,26,28)
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n/an/a 27n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin)


Eur J Med Chem 76: 193-244 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.005
BindingDB Entry DOI: 10.7270/Q26T0P8M
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50433370
PNG
(CHEMBL2375482)
Show SMILES Brc1ccc(cc1)-c1nnc2sc(nn12)-c1ccoc1
Show InChI InChI=1S/C13H7BrN4OS/c14-10-3-1-8(2-4-10)11-15-16-13-18(11)17-12(20-13)9-5-6-19-7-9/h1-7H
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n/an/a 61n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins ...


Eur J Med Chem 63: 854-68 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.060
BindingDB Entry DOI: 10.7270/Q2222W47
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218824
PNG
(1,2-Bis(2-octanoylimino-5-(2-methoxy-2-oxoethylide...)
Show SMILES CCCCCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCCCCC
Show InChI InChI=1S/C34H42N4O8S2/c1-5-7-9-11-13-19-27(39)35-33-37(31(43)25(47-33)21-29(41)45-3)23-17-15-16-18-24(23)38-32(44)26(22-30(42)46-4)48-34(38)36-28(40)20-14-12-10-8-6-2/h15-18,21-22H,5-14,19-20H2,1-4H3/b25-21-,26-22-,35-33-,36-34-
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n/an/a 200n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218823
PNG
(1,2-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 210n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218822
PNG
(1,2-Bis(2-butanoylimino-5-(2-methoxy-2-oxoethylide...)
Show SMILES CCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCC
Show InChI InChI=1S/C26H26N4O8S2/c1-5-9-19(31)27-25-29(23(35)17(39-25)13-21(33)37-3)15-11-7-8-12-16(15)30-24(36)18(14-22(34)38-4)40-26(30)28-20(32)10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3/b17-13-,18-14-,27-25-,28-26-
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n/an/a 330n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50331095
PNG
(CHEMBL1289494 | Tivozanib)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
Show InChI InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
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n/an/a 340n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 76: 193-244 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.005
BindingDB Entry DOI: 10.7270/Q26T0P8M
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218829
PNG
(1,4-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-9-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-13-18(14-12-17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)10-8-6-2/h11-16H,5-10H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 510n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218831
PNG
(1,4-Bis(2-benzoylimino-5-(2-methoxy-2-oxoethyliden...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1
Show InChI InChI=1S/C32H22N4O8S2/c1-43-25(37)17-23-29(41)35(31(45-23)33-27(39)19-9-5-3-6-10-19)21-13-15-22(16-14-21)36-30(42)24(18-26(38)44-2)46-32(36)34-28(40)20-11-7-4-8-12-20/h3-18H,1-2H3/b23-17-,24-18-,33-31-,34-32-
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n/an/a 740n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218824
PNG
(1,2-Bis(2-octanoylimino-5-(2-methoxy-2-oxoethylide...)
Show SMILES CCCCCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCCCCC
Show InChI InChI=1S/C34H42N4O8S2/c1-5-7-9-11-13-19-27(39)35-33-37(31(43)25(47-33)21-29(41)45-3)23-17-15-16-18-24(23)38-32(44)26(22-30(42)46-4)48-34(38)36-28(40)20-14-12-10-8-6-2/h15-18,21-22H,5-14,19-20H2,1-4H3/b25-21-,26-22-,35-33-,36-34-
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n/an/a 930n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218823
PNG
(1,2-Bis(2-pentanoylimino-5-(2-methoxy-2-oxoethylid...)
Show SMILES CCCCC(=O)\N=C1/S\C(=C/C(=O)OC)C(=O)N1c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)CCCC
Show InChI InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
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n/an/a 990n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218828
PNG
(1,2-Bis(2-(4-nitrobenzoylimino)-5-(2-methoxy-2-oxo...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccc(cc2)[N+]([O-])=O)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H20N6O12S2/c1-49-25(39)15-23-29(43)35(31(51-23)33-27(41)17-7-11-19(12-8-17)37(45)46)21-5-3-4-6-22(21)36-30(44)24(16-26(40)50-2)52-32(36)34-28(42)18-9-13-20(14-10-18)38(47)48/h3-16H,1-2H3/b23-15-,24-16-,33-31-,34-32-
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n/an/a 1.22E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218832
PNG
(1,4-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)19-7-3-5-9-21(19)33)17-11-13-18(14-12-17)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)20-8-4-6-10-22(20)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 1.29E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218832
PNG
(1,4-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)19-7-3-5-9-21(19)33)17-11-13-18(14-12-17)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)20-8-4-6-10-22(20)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 1.36E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218826
PNG
(1,2-Bis(2-(2-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2Cl)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)17-9-3-5-11-19(17)33)21-13-7-8-14-22(21)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)18-10-4-6-12-20(18)34/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 1.41E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM218828
PNG
(1,2-Bis(2-(4-nitrobenzoylimino)-5-(2-methoxy-2-oxo...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccc(cc2)[N+]([O-])=O)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H20N6O12S2/c1-49-25(39)15-23-29(43)35(31(51-23)33-27(41)17-7-11-19(12-8-17)37(45)46)21-5-3-4-6-22(21)36-30(44)24(16-26(40)50-2)52-32(36)34-28(42)18-9-13-20(14-10-18)38(47)48/h3-16H,1-2H3/b23-15-,24-16-,33-31-,34-32-
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n/an/a 1.70E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218825
PNG
(1,2-Bis(2-benzoylimino-5-(2-methoxy-2-oxoethyliden...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2)N(C1=O)c1ccccc1N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1
Show InChI InChI=1S/C32H22N4O8S2/c1-43-25(37)17-23-29(41)35(31(45-23)33-27(39)19-11-5-3-6-12-19)21-15-9-10-16-22(21)36-30(42)24(18-26(38)44-2)46-32(36)34-28(40)20-13-7-4-8-14-20/h3-18H,1-2H3/b23-17-,24-18-,33-31-,34-32-
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n/an/a 3.05E+3n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218831
PNG
(1,4-Bis(2-benzoylimino-5-(2-methoxy-2-oxoethyliden...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccccc2)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccccc1
Show InChI InChI=1S/C32H22N4O8S2/c1-43-25(37)17-23-29(41)35(31(45-23)33-27(39)19-9-5-3-6-10-19)21-13-15-22(16-14-21)36-30(42)24(18-26(38)44-2)46-32(36)34-28(40)20-11-7-4-8-12-20/h3-18H,1-2H3/b23-17-,24-18-,33-31-,34-32-
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n/an/a 3.20E+4n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50170996
PNG
(CHEMBL501902)
Show SMILES O=C1NC(=O)C2=CC=NC2=N1
Show InChI InChI=1S/C6H3N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H,9,10,11)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometr...


Bioorg Med Chem 24: 2361-81 (2016)


Article DOI: 10.1016/j.bmc.2016.03.031
BindingDB Entry DOI: 10.7270/Q2TB18SH
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50019242
PNG
(2-(3',4'-Dihydroxyphenyl)quinazolin-4(3H)-...)
Show SMILES Oc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H10N2O3/c17-11-6-5-8(7-12(11)18)13-15-10-4-2-1-3-9(10)14(19)16-13/h1-7,17-18H,(H,15,16,19)
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n/an/a 4.29E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometr...


Bioorg Med Chem 24: 2361-81 (2016)


Article DOI: 10.1016/j.bmc.2016.03.031
BindingDB Entry DOI: 10.7270/Q2TB18SH
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM218833
PNG
(1,4-Bis(2-(4-chlorobenzoylimino)-5-(2-methoxy-2-ox...)
Show SMILES COC(=O)\C=C1/S\C(=N/C(=O)c2ccc(Cl)cc2)N(C1=O)c1ccc(cc1)N1\C(S\C(=C/C(=O)OC)C1=O)=N\C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H20Cl2N4O8S2/c1-45-25(39)15-23-29(43)37(31(47-23)35-27(41)17-3-7-19(33)8-4-17)21-11-13-22(14-12-21)38-30(44)24(16-26(40)46-2)48-32(38)36-28(42)18-5-9-20(34)10-6-18/h3-16H,1-2H3/b23-15-,24-16-,35-31-,36-32-
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n/an/a 5.61E+4n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50019277
PNG
(2-(2',5'-Dihydroxyphenyl)quinazolin-4(3H)-...)
Show SMILES Oc1ccc(O)c(c1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H10N2O3/c17-8-5-6-12(18)10(7-8)13-15-11-4-2-1-3-9(11)14(19)16-13/h1-7,17-18H,(H,15,16,19)
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n/an/a 5.95E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometr...


Bioorg Med Chem 24: 2361-81 (2016)


Article DOI: 10.1016/j.bmc.2016.03.031
BindingDB Entry DOI: 10.7270/Q2TB18SH
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 6.14E+4n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/a 6.73E+4n/an/an/an/an/an/a



Quaid-i-Azam University



Assay Description
The assay was performed in a polystyrene 96-well plate having flat bottom containing 200 μL of the total reaction mixture. For each assay, mixtu...


Bioorg Chem 70: 17-26 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.004
BindingDB Entry DOI: 10.7270/Q2WM1C7Z
More data for this
Ligand-Target Pair