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Compile Data Set for Download or QSAR

Found 36 hits from AIMST University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


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



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM20079
PNG
(5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...)
Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
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n/an/a 35n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of human placenta thymidine phosphorylase using [6-3H]dThd as substrate after 5 mins by scintillation counting method


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM192120
PNG
(2-(4-(1-benzoyl-3-(1H-indol-3-yl)-4,5-dihydro-1H-p...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H21N3O4/c30-25(31)16-33-19-12-10-17(11-13-19)24-14-23(21-15-27-22-9-5-4-8-20(21)22)28-29(24)26(32)18-6-2-1-3-7-18/h1-13,15,24,27H,14,16H2,(H,30,31)
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n/an/a 680n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192116
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1cnc2ccccc12)c1ccccc1
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n/an/a 740n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM193765
PNG
((E)-5-((2-(quinoxalin-2-yl)hydrazono)methyl)benzen...)
Show SMILES Oc1cc(O)c(\C=N\Nc2cnc3ccccc3n2)cc1O
Show InChI InChI=1S/C15H12N4O3/c20-12-6-14(22)13(21)5-9(12)7-17-19-15-8-16-10-3-1-2-4-11(10)18-15/h1-8,20-22H,(H,18,19)/b17-7+
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n/an/a 3.20E+3n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition meas...


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192121
PNG
(2-(4-(1-(4-chlorobenzoyl)-3-(1H-indol-3-yl)-4,5-di...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccc(Cl)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H20ClN3O4/c27-18-9-5-17(6-10-18)26(33)30-24(16-7-11-19(12-8-16)34-15-25(31)32)13-23(29-30)21-14-28-22-4-2-1-3-20(21)22/h1-12,14,24,28H,13,15H2,(H,31,32)
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n/an/a 8.67E+3n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192117
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES Clc1ccc(cc1)C(=O)N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H18ClN3O/c25-18-12-10-17(11-13-18)24(29)28-23(16-6-2-1-3-7-16)14-22(27-28)20-15-26-21-9-5-4-8-19(20)21/h1-13,15,23,26H,14H2
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n/an/a 9.72E+3n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192114
PNG
(3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-yl...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12)c1ccncc1
Show InChI InChI=1S/C23H18N4O/c28-23(17-10-12-24-13-11-17)27-22(16-6-2-1-3-7-16)14-21(26-27)19-15-25-20-9-5-4-8-18(19)20/h1-13,15,22,25H,14H2
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n/an/a 1.06E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192122
PNG
(Ascorbic acid)
Show SMILES OCC(O)C1CC(=O)C(O)=C1O
Show InChI InChI=1S/C7H10O5/c8-2-5(10)3-1-4(9)7(12)6(3)11/h3,5,8,10-12H,1-2H2
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n/an/a 1.15E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192120
PNG
(2-(4-(1-benzoyl-3-(1H-indol-3-yl)-4,5-dihydro-1H-p...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H21N3O4/c30-25(31)16-33-19-12-10-17(11-13-19)24-14-23(21-15-27-22-9-5-4-8-20(21)22)28-29(24)26(32)18-6-2-1-3-7-18/h1-13,15,24,27H,14,16H2,(H,30,31)
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n/an/a 1.26E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192122
PNG
(Ascorbic acid)
Show SMILES OCC(O)C1CC(=O)C(O)=C1O
Show InChI InChI=1S/C7H10O5/c8-2-5(10)3-1-4(9)7(12)6(3)11/h3,5,8,10-12H,1-2H2
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n/an/a 1.28E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192116
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1cnc2ccccc12)c1ccccc1
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n/an/a 1.31E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192121
PNG
(2-(4-(1-(4-chlorobenzoyl)-3-(1H-indol-3-yl)-4,5-di...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccc(Cl)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H20ClN3O4/c27-18-9-5-17(6-10-18)26(33)30-24(16-7-11-19(12-8-16)34-15-25(31)32)13-23(29-30)21-14-28-22-4-2-1-3-20(21)22/h1-12,14,24,28H,13,15H2,(H,31,32)
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n/an/a 1.34E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192116
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1cnc2ccccc12)c1ccccc1
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n/an/a 1.35E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192120
PNG
(2-(4-(1-benzoyl-3-(1H-indol-3-yl)-4,5-dihydro-1H-p...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H21N3O4/c30-25(31)16-33-19-12-10-17(11-13-19)24-14-23(21-15-27-22-9-5-4-8-20(21)22)28-29(24)26(32)18-6-2-1-3-7-18/h1-13,15,24,27H,14,16H2,(H,30,31)
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n/an/a 1.38E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192121
PNG
(2-(4-(1-(4-chlorobenzoyl)-3-(1H-indol-3-yl)-4,5-di...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccc(Cl)cc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C26H20ClN3O4/c27-18-9-5-17(6-10-18)26(33)30-24(16-7-11-19(12-8-16)34-15-25(31)32)13-23(29-30)21-14-28-22-4-2-1-3-20(21)22/h1-12,14,24,28H,13,15H2,(H,31,32)
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n/an/a 1.49E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192117
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES Clc1ccc(cc1)C(=O)N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H18ClN3O/c25-18-12-10-17(11-13-18)24(29)28-23(16-6-2-1-3-7-16)14-22(27-28)20-15-26-21-9-5-4-8-19(20)21/h1-13,15,23,26H,14H2
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n/an/a 1.54E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192117
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES Clc1ccc(cc1)C(=O)N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H18ClN3O/c25-18-12-10-17(11-13-18)24(29)28-23(16-6-2-1-3-7-16)14-22(27-28)20-15-26-21-9-5-4-8-19(20)21/h1-13,15,23,26H,14H2
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n/an/a 1.55E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192119
PNG
(2-(4-(1-(2,4-dinitrobenzoyl)-3-(1H-indol-3-yl)-4,5...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H19N5O7/c31-25(32)14-37-17-8-5-15(6-9-17)23-12-21(19-13-26-20-4-2-1-3-18(19)20)27-28(23)22-10-7-16(29(33)34)11-24(22)30(35)36/h1-11,13,23,26H,12,14H2,(H,31,32)
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n/an/a 1.60E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192115
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES [O-][N+](=O)c1ccc(N2N=C(CC2c2ccccc2)c2c[nH]c3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H17N5O4/c29-27(30)16-10-11-21(23(12-16)28(31)32)26-22(15-6-2-1-3-7-15)13-20(25-26)18-14-24-19-9-5-4-8-17(18)19/h1-12,14,22,24H,13H2
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n/an/a 1.61E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192119
PNG
(2-(4-(1-(2,4-dinitrobenzoyl)-3-(1H-indol-3-yl)-4,5...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H19N5O7/c31-25(32)14-37-17-8-5-15(6-9-17)23-12-21(19-13-26-20-4-2-1-3-18(19)20)27-28(23)22-10-7-16(29(33)34)11-24(22)30(35)36/h1-11,13,23,26H,12,14H2,(H,31,32)
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n/an/a 1.62E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192115
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES [O-][N+](=O)c1ccc(N2N=C(CC2c2ccccc2)c2c[nH]c3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H17N5O4/c29-27(30)16-10-11-21(23(12-16)28(31)32)26-22(15-6-2-1-3-7-15)13-20(25-26)18-14-24-19-9-5-4-8-17(18)19/h1-12,14,22,24H,13H2
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n/an/a 1.74E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192118
PNG
(2-(4-(3-(1H-indol-3-yl)-1-isonicotinoyl-4,5-dihydr...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccncc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H20N4O4/c30-24(31)15-33-18-7-5-16(6-8-18)23-13-22(20-14-27-21-4-2-1-3-19(20)21)28-29(23)25(32)17-9-11-26-12-10-17/h1-12,14,23,27H,13,15H2,(H,30,31)
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n/an/a 2.43E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192114
PNG
(3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-yl...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12)c1ccncc1
Show InChI InChI=1S/C23H18N4O/c28-23(17-10-12-24-13-11-17)27-22(16-6-2-1-3-7-16)14-21(26-27)19-15-25-20-9-5-4-8-18(19)20/h1-13,15,22,25H,14H2
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n/an/a 2.52E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192118
PNG
(2-(4-(3-(1H-indol-3-yl)-1-isonicotinoyl-4,5-dihydr...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccncc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H20N4O4/c30-24(31)15-33-18-7-5-16(6-8-18)23-13-22(20-14-27-21-4-2-1-3-19(20)21)28-29(23)25(32)17-9-11-26-12-10-17/h1-12,14,23,27H,13,15H2,(H,30,31)
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n/an/a 2.55E+4n/an/an/an/an/an/a



AIMST University



Assay Description
Preparation of DPPH solution was adopted from Molyneux [J. Sci. Technol. 26(2):211-219] and Blois [Nature 181(4617):1199-1200] with minor modificatio...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192114
PNG
(3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-yl...)
Show SMILES O=C(N1N=C(CC1c1ccccc1)c1c[nH]c2ccccc12)c1ccncc1
Show InChI InChI=1S/C23H18N4O/c28-23(17-10-12-24-13-11-17)27-22(16-6-2-1-3-7-16)14-21(26-27)19-15-25-20-9-5-4-8-18(19)20/h1-13,15,22,25H,14H2
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n/an/a 2.55E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The ABTS free radical cation scavenging ability of the synthe- sized compounds was determined according to the procedure described earlier [Free Radi...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192119
PNG
(2-(4-(1-(2,4-dinitrobenzoyl)-3-(1H-indol-3-yl)-4,5...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H19N5O7/c31-25(32)14-37-17-8-5-15(6-9-17)23-12-21(19-13-26-20-4-2-1-3-18(19)20)27-28(23)22-10-7-16(29(33)34)11-24(22)30(35)36/h1-11,13,23,26H,12,14H2,(H,31,32)
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n/an/a 2.71E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50320723
PNG
(4-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol | 5-(4-h...)
Show SMILES Oc1ccc(cc1)-c1nnc(S)o1
Show InChI InChI=1S/C8H6N2O2S/c11-6-3-1-5(2-4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
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n/an/a 3.82E+4n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition meas...


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM50134399
PNG
(1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione | 7...)
Show SMILES O=c1[nH]c2[nH]ccc2c(=O)[nH]1
Show InChI InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
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n/an/a 4.00E+4n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of human placenta thymidine phosphorylase using [6-3H]dThd as substrate after 5 mins by scintillation counting method


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50320726
PNG
(5-phenyl-1,3,4-oxadiazole-2(3H)-thione | CHEMBL116...)
Show SMILES Sc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
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n/an/a 5.00E+4n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition meas...


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192115
PNG
((3-(1H-indol-3-yl)-5-phenyl-4,5-dihydropyrazol-1-y...)
Show SMILES [O-][N+](=O)c1ccc(N2N=C(CC2c2ccccc2)c2c[nH]c3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H17N5O4/c29-27(30)16-10-11-21(23(12-16)28(31)32)26-22(15-6-2-1-3-7-15)13-20(25-26)18-14-24-19-9-5-4-8-17(18)19/h1-12,14,22,24H,13H2
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n/an/a 6.08E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM50208910
PNG
(CHEMBL3885270)
Show SMILES Cc1ccccc1Cc1cc2ccccc2c(=O)o1
Show InChI InChI=1S/C17H14O2/c1-12-6-2-3-7-13(12)10-15-11-14-8-4-5-9-16(14)17(18)19-15/h2-9,11H,10H2,1H3
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n/an/a 6.10E+4n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of thymidine phosphorylase (unknown origin)


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM50208909
PNG
(CHEMBL3883582)
Show SMILES O[C@@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@@H](Oc2ccc(O)cc2COc2cccc(C(O)=O)c2O)[C@@H]1O
Show InChI InChI=1S/C27H26O12/c28-16-9-10-18(15(11-16)12-36-19-8-4-7-17(21(19)29)25(33)34)38-27-24(32)23(31)22(30)20(39-27)13-37-26(35)14-5-2-1-3-6-14/h1-11,20,22-24,27-32H,12-13H2,(H,33,34)/t20-,22-,23-,24-,27-/m1/s1
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n/an/a 6.55E+4n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase using thymidine as substrate preincubated for 30 mins followed substrate addition measured up to 30 mins


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM192118
PNG
(2-(4-(3-(1H-indol-3-yl)-1-isonicotinoyl-4,5-dihydr...)
Show SMILES OC(=O)COc1ccc(cc1)C1CC(=NN1C(=O)c1ccncc1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C25H20N4O4/c30-24(31)15-33-18-7-5-16(6-8-18)23-13-22(20-14-27-21-4-2-1-3-19(20)21)28-29(23)25(32)17-9-11-26-12-10-17/h1-12,14,23,27H,13,15H2,(H,30,31)
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n/an/a 8.66E+4n/an/an/an/an/an/a



AIMST University



Assay Description
The in vitro AChE inhibitory activity was measured using the methods described earlier [Biochem. Pharmacol. 7:88-95]. Briefly, stock solutions (1mg/m...


Bioorg Chem 67: 9-17 (2016)


Article DOI: 10.1016/j.bioorg.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P849PS
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Escherichia coli)
BDBM50208907
PNG
(CHEMBL3884766)
Show SMILES O=c1[nH]c(SCc2ccccc2)nc2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C17H13N5OS/c23-17-20-16(24-11-12-7-3-1-4-8-12)19-15-18-14(21-22(15)17)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19,20,21,23)
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n/an/a 1.11E+5n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate addition measured up to 20 mins...


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM50208908
PNG
(CHEMBL3884656)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccc(O)cc2)[C@@H]1O
Show InChI InChI=1S/C27H26O11/c28-13-21-22(31)24(38-26(34)16-6-8-18(29)9-7-16)23(32)27(37-21)36-20-11-10-19(30)12-17(20)14-35-25(33)15-4-2-1-3-5-15/h1-12,21-24,27-32H,13-14H2/t21-,22-,23-,24-,27-/m1/s1
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n/an/a 2.26E+5n/an/an/an/an/an/a



AIMST University

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase using thymidine as substrate preincubated for 30 mins followed substrate addition measured up to 30 mins


Eur J Med Chem 124: 992-1003 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.032
BindingDB Entry DOI: 10.7270/Q2RR218S
More data for this
Ligand-Target Pair