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Compile Data Set for Download or QSAR

Found 71 hits Enz. Inhib. hit(s) with all data for entry = 50038080   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50110300
PNG
(CHEMBL15056 | N-(4-(3-(piperidin-1-yl)propoxy)phen...)
Show SMILES C(COc1ccc(CCNc2c3CCCCc3nc3ccccc23)cc1)CN1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-6-19-32(20-7-1)21-8-22-33-24-15-13-23(14-16-24)17-18-30-29-25-9-2-4-11-27(25)31-28-12-5-3-10-26(28)29/h2,4,9,11,13-16H,1,3,5-8,10,12,17-22H2,(H,30,31)
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0.330n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18|
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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2.60n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50166984
PNG
(3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-c...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2c(C(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c1C
Show InChI InChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43)
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5.60n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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36n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A2 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50037429
PNG
(8-(3-chlorostyryl)caffeine | 8-[(E)-2-(3-chlorophe...)
Show SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
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70n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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n/an/a 0.25n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50106731
PNG
((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...)
Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r|
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50158582
PNG
(3,8-Diamino-6-phenyl-5-(3-{3-[3-(1,2,3,4-tetrahydr...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCNCCCNCCCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C41H47N7/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47)/p+1
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n/an/a 1.60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50110300
PNG
(CHEMBL15056 | N-(4-(3-(piperidin-1-yl)propoxy)phen...)
Show SMILES C(COc1ccc(CCNc2c3CCCCc3nc3ccccc23)cc1)CN1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-6-19-32(20-7-1)21-8-22-33-24-15-13-23(14-16-24)17-18-30-29-25-9-2-4-11-27(25)31-28-12-5-3-10-26(28)29/h2,4,9,11,13-16H,1,3,5-8,10,12,17-22H2,(H,30,31)
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n/an/a 2.60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50231957
PNG
(7-(3-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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n/an/a 3.30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50157597
PNG
(6-[ethyl-(2-methoxy-benzyl)-amino]-1-(1'-{6-[ethyl...)
Show SMILES CCN(CCCCCC(=O)N1CCC(CC1)C1CCN(CC1)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C42H66N4O4/c1-5-43(33-37-17-11-13-19-39(37)49-3)27-15-7-9-21-41(47)45-29-23-35(24-30-45)36-25-31-46(32-26-36)42(48)22-10-8-16-28-44(6-2)34-38-18-12-14-20-40(38)50-4/h11-14,17-20,35-36H,5-10,15-16,21-34H2,1-4H3
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n/an/a 3.30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50166984
PNG
(3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-c...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2c(C(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c1C
Show InChI InChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43)
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n/an/a 4.10n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM10989
PNG
((1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-ami...)
Show SMILES C#CCN[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027256
PNG
(SARIZOTAN | Sarizotan)
Show SMILES Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
Show InChI InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
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n/an/a<6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to human dopaminergic D4 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027256
PNG
(SARIZOTAN | Sarizotan)
Show SMILES Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
Show InChI InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
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n/an/a<6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50027256
PNG
(SARIZOTAN | Sarizotan)
Show SMILES Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
Show InChI InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
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n/an/a<6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027256
PNG
(SARIZOTAN | Sarizotan)
Show SMILES Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
Show InChI InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
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n/an/a<6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to human dopaminergic D2 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027256
PNG
(SARIZOTAN | Sarizotan)
Show SMILES Fc1ccc(cc1)-c1cncc(CNC[C@H]2CCc3ccccc3O2)c1
Show InChI InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
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n/an/a<6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to human dopaminergic D3 receptor


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
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 7n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM9012
PNG
(7-(6,8-Dichloro-1,2,3,4-tetrahydro-acridin-9-ylami...)
Show SMILES Clc1cc(Cl)c2c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36)
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n/an/a 8n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM9022
PNG
(CHEMBL225567 | Indole-Tacrine Heterodimer 5 | N-[5...)
Show SMILES Clc1ccc2c(NCCCCCCNC(=O)CCc3c[nH]c4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C30H35ClN4O/c31-22-14-15-25-28(19-22)35-27-12-6-4-10-24(27)30(25)33-18-8-2-1-7-17-32-29(36)16-13-21-20-34-26-11-5-3-9-23(21)26/h3,5,9,11,14-15,19-20,34H,1-2,4,6-8,10,12-13,16-18H2,(H,32,36)(H,33,35)
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n/an/a 20n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(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 23n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50231954
PNG
(6-[ethyl-(2-methoxy-benzyl)-amino]-hexanoic acid (...)
Show SMILES CCN(CCCCCC(=O)Nc1ccc(cc1)-c1ccc(NC(=O)CCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C44H58N4O4/c1-5-47(33-37-17-11-13-19-41(37)51-3)31-15-7-9-21-43(49)45-39-27-23-35(24-28-39)36-25-29-40(30-26-36)46-44(50)22-10-8-16-32-48(6-2)34-38-18-12-14-20-42(38)52-4/h11-14,17-20,23-30H,5-10,15-16,21-22,31-34H2,1-4H3,(H,45,49)(H,46,50)
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n/an/a 36n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50231950
PNG
(4-((methyl(prop-2-ynyl)amino)methyl)quinolin-8-ol ...)
Show SMILES CN(CC#C)Cc1ccnc2c(O)cccc12
Show InChI InChI=1S/C14H14N2O/c1-3-9-16(2)10-11-7-8-15-14-12(11)5-4-6-13(14)17/h1,4-8,17H,9-10H2,2H3
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n/an/a 37n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50166984
PNG
(3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-c...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2c(C(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c1C
Show InChI InChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43)
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n/an/a 40n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human BuchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50175500
PNG
((S)-4-(1-(methylamino)-3-(4-nitrophenoxy)propyl)ph...)
Show SMILES CN[C@@H](CCOc1ccc(cc1)[N+]([O-])=O)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C19H23N3O5/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3/h4-11,18,20H,12-13H2,1-3H3/t18-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM29400
PNG
(CHEMBL374184 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(OC)cc2)c2c(N)c3CCCCc3nc2N=C1C |c:29|
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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n/an/a 45n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10949
PNG
(3-(4-{[Benzyl(methyl)amino]methyl}-phenyl)-6,7-dim...)
Show SMILES COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
Show InChI InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50231950
PNG
(4-((methyl(prop-2-ynyl)amino)methyl)quinolin-8-ol ...)
Show SMILES CN(CC#C)Cc1ccnc2c(O)cccc12
Show InChI InChI=1S/C14H14N2O/c1-3-9-16(2)10-11-7-8-15-14-12(11)5-4-6-13(14)17/h1,4-8,17H,9-10H2,2H3
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n/an/a 57n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50231956
PNG
((Z)-8-bromo-4-methyl-3-(methylimino)-1,2,3,4-tetra...)
Show SMILES CN=C1CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21 |w:1.0|
Show InChI InChI=1S/C16H18BrN3O2/c1-18-10-6-5-9-13-11(20(4)15(9)10)7-8-12(14(13)17)22-16(21)19(2)3/h7-8H,5-6H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM9023
PNG
(CHEMBL225198 | Indole-Tacrine Heterodimer 6 | N-[7...)
Show SMILES Clc1ccc2c(NCCCCCCCNC(=O)CCc3c[nH]c4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C31H37ClN4O/c32-23-15-16-26-29(20-23)36-28-13-7-5-11-25(28)31(26)34-19-9-3-1-2-8-18-33-30(37)17-14-22-21-35-27-12-6-4-10-24(22)27/h4,6,10,12,15-16,20-21,35H,1-3,5,7-9,11,13-14,17-19H2,(H,33,37)(H,34,36)
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n/an/a 60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50175500
PNG
((S)-4-(1-(methylamino)-3-(4-nitrophenoxy)propyl)ph...)
Show SMILES CN[C@@H](CCOc1ccc(cc1)[N+]([O-])=O)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C19H23N3O5/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3/h4-11,18,20H,12-13H2,1-3H3/t18-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18|
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 108n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 180n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50041517
PNG
(4-[(2,6-dichloro-benzyloxyimino)-methyl]-1-(3-phen...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
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n/an/a 180n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM10989
PNG
((1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-ami...)
Show SMILES C#CCN[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 420n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50231956
PNG
((Z)-8-bromo-4-methyl-3-(methylimino)-1,2,3,4-tetra...)
Show SMILES CN=C1CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21 |w:1.0|
Show InChI InChI=1S/C16H18BrN3O2/c1-18-10-6-5-9-13-11(20(4)15(9)10)7-8-12(14(13)17)22-16(21)19(2)3/h7-8H,5-6H2,1-4H3
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UniChem
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n/an/a 540n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50231961
PNG
(3,8-diamino-5-(3-{3-[3-(2-methoxy-benzylamino)-pro...)
Show SMILES COc1ccccc1CNCCCNCCCNCCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C36H44N6O/c1-43-35-13-6-5-12-28(35)26-41-21-8-20-39-18-7-19-40-22-9-23-42-34-25-30(38)15-17-32(34)31-16-14-29(37)24-33(31)36(42)27-10-3-2-4-11-27/h2-6,10-17,24-25,38-41H,7-9,18-23,26,37H2,1H3/p+1
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n/an/a 952n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50231957
PNG
(7-(3-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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n/an/a 1.12E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
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 1.20E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM10826
PNG
(3-{2-[methyl(prop-2-yn-1-yl)amino]propyl}phenyl N-...)
Show SMILES CCCCCCN(C)C(=O)Oc1cccc(CC(C)N(C)CC#C)c1
Show InChI InChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOB


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM9022
PNG
(CHEMBL225567 | Indole-Tacrine Heterodimer 5 | N-[5...)
Show SMILES Clc1ccc2c(NCCCCCCNC(=O)CCc3c[nH]c4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C30H35ClN4O/c31-22-14-15-25-28(19-22)35-27-12-6-4-10-24(27)30(25)33-18-8-2-1-7-17-32-29(36)16-13-21-20-34-26-11-5-3-9-23(21)26/h3,5,9,11,14-15,19-20,34H,1-2,4,6-8,10,12-13,16-18H2,(H,32,36)(H,33,35)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE-induced amyloid beta aggregation


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50231959
PNG
(4-((prop-2-ynylamino)methyl)quinolin-8-ol | CHEMBL...)
Show SMILES Oc1cccc2c(CNCC#C)ccnc12
Show InChI InChI=1S/C13H12N2O/c1-2-7-14-9-10-6-8-15-13-11(10)4-3-5-12(13)16/h1,3-6,8,14,16H,7,9H2
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n/an/a 2.39E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of MAOA


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10698
PNG
(3-{[methyl(7-{[(2Z)-2-(1-naphthylmethylene)-3-oxo-...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)C(Oc3c2)=Cc2cccc3ccccc23)c1 |w:31.33|
Show InChI InChI=1S/C36H38N2O5/c1-37-36(40)42-30-16-10-12-26(22-30)25-38(2)20-8-4-3-5-9-21-41-29-18-19-32-33(24-29)43-34(35(32)39)23-28-15-11-14-27-13-6-7-17-31(27)28/h6-7,10-19,22-24H,3-5,8-9,20-21,25H2,1-2H3,(H,37,40)
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n/an/a 2.76E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10826
PNG
(3-{2-[methyl(prop-2-yn-1-yl)amino]propyl}phenyl N-...)
Show SMILES CCCCCCN(C)C(=O)Oc1cccc(CC(C)N(C)CC#C)c1
Show InChI InChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
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n/an/a 3.06E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
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