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Compile Data Set for Download or QSAR

Found 1157 hits with Last Name = 'tsai' and Initial = 'h'   
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173419
PNG
((3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-tr...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12
Show InChI InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant aganist Protease-activated receptor 1


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020132
PNG
(CHEMBL3288437)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29N3O4/c1-17-26-24(9-8-21-7-6-19(15-31-21)22-5-3-2-4-18(22)14-30)23-10-11-29(16-35-28(34)32-29)13-20(23)12-25(26)27(33)36-17/h2-9,15,17,20,23-26H,10-13,16H2,1H3,(H,32,34)/b9-8+/t17-,20-,23-,24+,25-,26+,29-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020139
PNG
(CHEMBL3288441)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29N3O4/c1-17-26-24(9-8-21-7-6-19(15-31-21)22-5-3-2-4-18(22)14-30)23-10-11-29(16-35-28(34)32-29)13-20(23)12-25(26)27(33)36-17/h2-9,15,17,20,23-26H,10-13,16H2,1H3,(H,32,34)/b9-8+/t17-,20-,23-,24+,25-,26+,29+/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl |TLB:35:34:11:52.21.9,32:31:11:52.21.9,44:43:11:52.21.9,53:52:11:31.43.33.34,THB:8:9:11:31.43.33.34,22:31:11:52.21.9,22:21:11:31.43.33.34,32:33:11:52.21.9,44:43:22.21:11.33.34.10|
Show InChI InChI=1S/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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10n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl |TLB:35:34:11:52.21.9,32:31:11:52.21.9,44:43:11:52.21.9,53:52:11:31.43.33.34,THB:8:9:11:31.43.33.34,22:31:11:52.21.9,22:21:11:31.43.33.34,32:33:11:52.21.9,44:43:22.21:11.33.34.10|
Show InChI InChI=1S/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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10n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50202073
PNG
((3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-m...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@H]12 |r|
Show InChI InChI=1S/C27H28F3NO3/c1-15-25-23(22-10-8-21(32)12-18(22)13-24(25)26(33)34-15)9-7-20-6-5-17(14-31-20)16-3-2-4-19(11-16)27(28,29)30/h2-7,9,11,14-15,18,21-25,32H,8,10,12-13H2,1H3/b9-7+/t15-,18+,21-,22-,23+,24-,25+/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 129-38 (2007)


Article DOI: 10.1021/jm061043e
BindingDB Entry DOI: 10.7270/Q22V2FS9
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50173417
PNG
((3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)...)
Show SMILES CCc1cccc(\C=C\[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3CCCC[C@@H]23)n1
Show InChI InChI=1S/C22H29NO2/c1-3-16-8-6-9-17(23-16)11-12-19-18-10-5-4-7-15(18)13-20-21(19)14(2)25-22(20)24/h6,8-9,11-12,14-15,18-21H,3-5,7,10,13H2,1-2H3/b12-11+/t14-,15+,18-,19+,20-,21+/m1/s1
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant aganist Protease-activated receptor 1


J Med Chem 48: 5884-7 (2005)


Article DOI: 10.1021/jm0502236
BindingDB Entry DOI: 10.7270/Q2V69J5Q
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50192958
PNG
(CHEMBL385894 | N-[6-(3-adamantyl-ureido)-hexanoyl]...)
Show SMILES OC(=O)[C@H](CC1C=NC2C=CC=CC12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |c:6,9,11,TLB:36:37:40.39.44:42,THB:38:39:42:46.37.45,38:37:40.39.44:42,45:37:40:44.43.42,45:43:40:46.38.37,36:37:40:44.43.42|
Show InChI InChI=1S/C37H49N5O5/c43-33(13-5-2-8-14-38-36(47)42-37-20-25-15-26(21-37)17-27(16-25)22-37)40-31(18-24-9-3-1-4-10-24)34(44)41-32(35(45)46)19-28-23-39-30-12-7-6-11-29(28)30/h1,3-4,6-7,9-12,23,25-32H,2,5,8,13-22H2,(H,40,43)(H,41,44)(H,45,46)(H2,38,42,47)/t25?,26?,27?,28?,29?,30?,31-,32-,37?/m0/s1
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15n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble Epoxide hydrolase


Bioorg Med Chem Lett 16: 5439-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.073
BindingDB Entry DOI: 10.7270/Q2183643
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020129
PNG
(CHEMBL3288436)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C28H29FN2O4/c1-16-25-23(8-7-21-6-5-18(14-30-21)17-3-2-4-20(29)11-17)22-9-10-28(15-34-27(33)31-28)13-19(22)12-24(25)26(32)35-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,31,33)/b8-7+/t16-,19-,22-,23+,24-,25+,28-/m1/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020128
PNG
(CHEMBL3288435)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29F3N2O4/c1-16-25-23(8-7-21-6-5-18(14-33-21)17-3-2-4-20(11-17)29(30,31)32)22-9-10-28(15-37-27(36)34-28)13-19(22)12-24(25)26(35)38-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,34,36)/b8-7+/t16-,19-,22-,23+,24-,25+,28-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020143
PNG
(CHEMBL3288443)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3ccccc3F)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C28H29FN2O4/c1-16-25-22(9-8-19-7-6-17(14-30-19)21-4-2-3-5-24(21)29)20-10-11-28(15-34-27(33)31-28)13-18(20)12-23(25)26(32)35-16/h2-9,14,16,18,20,22-23,25H,10-13,15H2,1H3,(H,31,33)/b9-8+/t16-,18-,20-,22+,23-,25+,28+/m1/s1
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020134
PNG
(CHEMBL3288439)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29F3N2O4/c1-16-25-23(8-7-21-6-5-18(14-33-21)17-3-2-4-20(11-17)29(30,31)32)22-9-10-28(15-37-27(36)34-28)13-19(22)12-24(25)26(35)38-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,34,36)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020135
PNG
(CHEMBL3288440)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C28H29FN2O4/c1-16-25-23(8-7-21-6-5-18(14-30-21)17-3-2-4-20(29)11-17)22-9-10-28(15-34-27(33)31-28)13-19(22)12-24(25)26(32)35-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,31,33)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1
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28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020147
PNG
(CHEMBL3288445)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(CNC(=O)O4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29F3N2O4/c1-16-25-23(8-7-21-6-5-18(14-33-21)17-3-2-4-20(11-17)29(30,31)32)22-9-10-28(15-34-27(36)38-28)13-19(22)12-24(25)26(35)37-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,34,36)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1
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32n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl |TLB:35:34:11:52.21.9,32:31:11:52.21.9,44:43:11:52.21.9,53:52:11:31.43.33.34,THB:8:9:11:31.43.33.34,22:31:11:52.21.9,22:21:11:31.43.33.34,32:33:11:52.21.9,44:43:22.21:11.33.34.10|
Show InChI InChI=1S/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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39n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl |TLB:35:34:11:52.21.9,32:31:11:52.21.9,44:43:11:52.21.9,53:52:11:31.43.33.34,THB:8:9:11:31.43.33.34,22:31:11:52.21.9,22:21:11:31.43.33.34,32:33:11:52.21.9,44:43:22.21:11.33.34.10|
Show InChI InChI=1S/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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39n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020140
PNG
(CHEMBL3288442)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C#N)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29N3O4/c1-17-26-24(8-7-22-6-5-20(15-31-22)19-4-2-3-18(11-19)14-30)23-9-10-29(16-35-28(34)32-29)13-21(23)12-25(26)27(33)36-17/h2-8,11,15,17,21,23-26H,9-10,12-13,16H2,1H3,(H,32,34)/b8-7+/t17-,21-,23-,24+,25-,26+,29+/m1/s1
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43n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1 |TLB:39:38:9:62.22.7,63:62:9:35.50.37.38,36:35:9:62.22.7,51:50:9:62.22.7,THB:23:35:9:62.22.7,23:22:9:35.50.37.38,36:37:9:62.22.7,6:7:9:35.50.37.38,51:50:23.22:37.9.8.38|
Show InChI InChI=1S/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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60n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1 |TLB:39:38:9:62.22.7,63:62:9:35.50.37.38,36:35:9:62.22.7,51:50:9:62.22.7,THB:23:35:9:62.22.7,23:22:9:35.50.37.38,36:37:9:62.22.7,6:7:9:35.50.37.38,51:50:23.22:37.9.8.38|
Show InChI InChI=1S/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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60n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1 |TLB:39:38:9:62.22.7,63:62:9:35.50.37.38,36:35:9:62.22.7,51:50:9:62.22.7,THB:23:35:9:62.22.7,23:22:9:35.50.37.38,36:37:9:62.22.7,6:7:9:35.50.37.38,51:50:23.22:37.9.8.38|
Show InChI InChI=1S/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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130n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135654
PNG
(2,4,6,8,10,12-hexa(3,5-dimethoxyphenylmethyl)-2,4,...)
Show SMILES COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N(Cc5cc(OC)cc(OC)c5)C5(CC5N3Cc3cc(OC)cc(OC)c3)N4Cc3cc(OC)cc(OC)c3)N2Cc2cc(OC)cc(OC)c2)cc(OC)c1 |TLB:39:38:9:62.22.7,63:62:9:35.50.37.38,36:35:9:62.22.7,51:50:9:62.22.7,THB:23:35:9:62.22.7,23:22:9:35.50.37.38,36:37:9:62.22.7,6:7:9:35.50.37.38,51:50:23.22:37.9.8.38|
Show InChI InChI=1S/C61H74N6O12/c1-68-44-13-38(14-45(25-44)69-2)32-62-57-58-63(33-39-15-46(70-3)26-47(16-39)71-4)56-31-61(56)66(36-42-21-52(76-9)29-53(22-42)77-10)59(64(57)34-40-17-48(72-5)27-49(18-40)73-6)60(65(58)35-41-19-50(74-7)28-51(20-41)75-8)67(61)37-43-23-54(78-11)30-55(24-43)79-12/h13-30,56-60,62H,31-37H2,1-12H3
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130n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020146
PNG
(CHEMBL3288444)
Show SMILES [H][C@@]12C[C@]3([H])C[C@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3ccccn3)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H29N3O4/c1-16-24-21(8-7-19-6-5-17(14-29-19)23-4-2-3-11-28-23)20-9-10-27(15-33-26(32)30-27)13-18(20)12-22(24)25(31)34-16/h2-8,11,14,16,18,20-22,24H,9-10,12-13,15H2,1H3,(H,30,32)/b8-7+/t16-,18-,20-,21+,22-,24+,27+/m1/s1
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232n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020133
PNG
(CHEMBL3288438)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@]4(COC(=O)N4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C#N)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29N3O4/c1-17-26-24(8-7-22-6-5-20(15-31-22)19-4-2-3-18(11-19)14-30)23-9-10-29(16-35-28(34)32-29)13-21(23)12-25(26)27(33)36-17/h2-8,11,15,17,21,23-26H,9-10,12-13,16H2,1H3,(H,32,34)/b8-7+/t17-,21-,23-,24+,25-,26+,29-/m1/s1
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267n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1 |TLB:32:31:4:53.16.2,54:53:4:28.42.30.31,29:28:4:53.16.2,43:42:4:53.16.2,THB:17:28:4:53.16.2,17:16:4:28.42.30.31,29:30:4:53.16.2,1:2:4:28.42.30.31,43:42:17.16:30.4.3.31|
Show InChI InChI=1S/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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310n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1 |TLB:32:31:4:53.16.2,54:53:4:28.42.30.31,29:28:4:53.16.2,43:42:4:53.16.2,THB:17:28:4:53.16.2,17:16:4:28.42.30.31,29:30:4:53.16.2,1:2:4:28.42.30.31,43:42:17.16:30.4.3.31|
Show InChI InChI=1S/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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310n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1 |TLB:32:31:4:53.16.2,54:53:4:28.42.30.31,29:28:4:53.16.2,43:42:4:53.16.2,THB:17:28:4:53.16.2,17:16:4:28.42.30.31,29:30:4:53.16.2,1:2:4:28.42.30.31,43:42:17.16:30.4.3.31|
Show InChI InChI=1S/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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320n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135652
PNG
(2,6,8N,9,11,12-hexabenzo[d][1,3]dioxol-5-ylmethyl-...)
Show SMILES C(NC1C2N(Cc3ccc4OCOc4c3)C3C(N(Cc4ccc5OCOc5c4)C4(CC4N2Cc2ccc4OCOc4c2)N3Cc2ccc3OCOc3c2)N1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1 |TLB:32:31:4:53.16.2,54:53:4:28.42.30.31,29:28:4:53.16.2,43:42:4:53.16.2,THB:17:28:4:53.16.2,17:16:4:28.42.30.31,29:30:4:53.16.2,1:2:4:28.42.30.31,43:42:17.16:30.4.3.31|
Show InChI InChI=1S/C55H50N6O12/c1-7-38-44(68-26-62-38)13-32(1)20-56-51-52-57(21-33-2-8-39-45(14-33)69-27-63-39)50-19-55(50)60(24-36-5-11-42-48(17-36)72-30-66-42)53(58(51)22-34-3-9-40-46(15-34)70-28-64-40)54(59(52)23-35-4-10-41-47(16-35)71-29-65-41)61(55)25-37-6-12-43-49(18-37)73-31-67-43/h1-18,50-54,56H,19-31H2
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320n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50020148
PNG
(CHEMBL3288446)
Show SMILES [H][C@@]12C[C@]3([H])C[C@@]4(CNC(=O)O4)CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(c3)C(F)(F)F)[C@]1([H])[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C29H29F3N2O4/c1-16-25-23(8-7-21-6-5-18(14-33-21)17-3-2-4-20(11-17)29(30,31)32)22-9-10-28(15-34-27(36)38-28)13-19(22)12-24(25)26(35)37-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,34,36)/b8-7+/t16-,19-,22-,23+,24-,25+,28-/m1/s1
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392n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR-1 receptor in human platelet membranes after 1 hr by scintillation counting analysis


ACS Med Chem Lett 5: 561-5 (2014)


Article DOI: 10.1021/ml500008w
BindingDB Entry DOI: 10.7270/Q2B859NM
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50215908
PNG
((3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyrrol...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)N3CCCC3)[C@H]12
Show InChI InChI=1S/C24H32N2O2/c1-16-23-21(20-7-3-2-6-17(20)14-22(23)24(27)28-16)11-9-18-8-10-19(15-25-18)26-12-4-5-13-26/h8-11,15-17,20-23H,2-7,12-14H2,1H3/b11-9+/t16-,17+,20-,21+,22-,23+/m1/s1
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487n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to cannabinoid CB2 receptor


Bioorg Med Chem Lett 17: 4509-13 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.002
BindingDB Entry DOI: 10.7270/Q2RN37J6
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1 |TLB:26:25:4:41.13.2,42:41:4:22.33.24.25,23:22:4:41.13.2,34:33:4:41.13.2,THB:14:22:4:41.13.2,14:13:4:22.33.24.25,23:24:4:41.13.2,1:2:4:22.33.24.25,34:33:14.13:24.4.3.25|
Show InChI InChI=1S/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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900n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1 |TLB:26:25:4:41.13.2,42:41:4:22.33.24.25,23:22:4:41.13.2,34:33:4:41.13.2,THB:14:22:4:41.13.2,14:13:4:22.33.24.25,23:24:4:41.13.2,1:2:4:22.33.24.25,34:33:14.13:24.4.3.25|
Show InChI InChI=1S/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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900n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1 |TLB:26:25:4:41.13.2,42:41:4:22.33.24.25,23:22:4:41.13.2,34:33:4:41.13.2,THB:14:22:4:41.13.2,14:13:4:22.33.24.25,23:24:4:41.13.2,1:2:4:22.33.24.25,34:33:14.13:24.4.3.25|
Show InChI InChI=1S/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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4.00E+3n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50135655
PNG
(2,4,6,8,10,12-Hexabenzyl-2,4,6,8,10,12-hexaazatetr...)
Show SMILES C(NC1C2N(Cc3ccccc3)C3C(N(Cc4ccccc4)C4(CC4N2Cc2ccccc2)N3Cc2ccccc2)N1Cc1ccccc1)c1ccccc1 |TLB:26:25:4:41.13.2,42:41:4:22.33.24.25,23:22:4:41.13.2,34:33:4:41.13.2,THB:14:22:4:41.13.2,14:13:4:22.33.24.25,23:24:4:41.13.2,1:2:4:22.33.24.25,34:33:14.13:24.4.3.25|
Show InChI InChI=1S/C49H50N6/c1-7-19-38(20-8-1)32-50-45-46-51(33-39-21-9-2-10-22-39)44-31-49(44)54(36-42-27-15-5-16-28-42)47(52(45)34-40-23-11-3-12-24-40)48(53(46)35-41-25-13-4-14-26-41)55(49)37-43-29-17-6-18-30-43/h1-30,44-48,50H,31-37H2
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4.00E+3n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acetylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)


BindingDB Entry DOI: 10.7270/Q29C6WT0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50215910
PNG
((3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridi...)
Show SMILES C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccnc3)[C@H]12
Show InChI InChI=1S/C25H28N2O2/c1-16-24-22(21-7-3-2-5-17(21)13-23(24)25(28)29-16)11-10-20-9-8-19(15-27-20)18-6-4-12-26-14-18/h4,6,8-12,14-17,21-24H,2-3,5,7,13H2,1H3/b11-10+/t16-,17+,21-,22+,23-,24+/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to cannabinoid CB2 receptor


Bioorg Med Chem Lett 17: 4509-13 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.002
BindingDB Entry DOI: 10.7270/Q2RN37J6
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366979
PNG
(PYRIDOXAL)
Show SMILES Cc1ncc(CO)c(C=O)c1O
Show InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
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3.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366978
PNG
(CHEMBL103375)
Show SMILES CCOP(=O)(CCC=O)c1ccccc1
Show InChI InChI=1S/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3
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1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366982
PNG
(CHEMBL316980)
Show SMILES CCOP(=O)(CCC=O)OCC
Show InChI InChI=1S/C7H15O4P/c1-3-10-12(9,11-4-2)7-5-6-8/h6H,3-5,7H2,1-2H3
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366976
PNG
(CHEMBL102691)
Show SMILES CCOC(CCP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366977
PNG
(CHEMBL103253)
Show SMILES CCOP(=O)(CC=O)OCC
Show InChI InChI=1S/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3
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3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366980
PNG
(CHEMBL318466)
Show SMILES CCOC(CCP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C15H25O4P/c1-4-17-15(18-5-2)12-13-20(16,19-6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3
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3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366981
PNG
(CHEMBL318547)
Show SMILES CCOC(CP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C14H23O4P/c1-4-16-14(17-5-2)12-19(15,18-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366975
PNG
(CHEMBL105079)
Show SMILES CCOC(CP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
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1.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50327850
PNG
(1-(1-Tosylpiperidin-4-yl)-3-(4-(trifluoromethoxy)p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N3O4S/c1-14-2-8-18(9-3-14)31(28,29)26-12-10-16(11-13-26)25-19(27)24-15-4-6-17(7-5-15)30-20(21,22)23/h2-9,16H,10-13H2,1H3,(H2,24,25,27)
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US Patent
n/an/a 0.400n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Inhibition assay of human soluble epoxide hydrolases.


US Patent US8501783 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JD1
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM2197
PNG
(US8501783, 1591)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)S(=O)(=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H19F6N3O4S/c21-19(22,23)13-1-7-17(8-2-13)34(31,32)29-11-9-15(10-12-29)28-18(30)27-14-3-5-16(6-4-14)33-20(24,25)26/h1-8,15H,9-12H2,(H2,27,28,30)
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n/an/a 0.400n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Inhibition assay of human soluble epoxide hydrolases.


US Patent US8501783 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JD1
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50327847
PNG
(1-(1-(Trifluoroacetyl)piperidin-4-yl)-3-(4-(triflu...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)C(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H15F6N3O3/c16-14(17,18)12(25)24-7-5-10(6-8-24)23-13(26)22-9-1-3-11(4-2-9)27-15(19,20)21/h1-4,10H,5-8H2,(H2,22,23,26)
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n/an/a 0.400n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Inhibition assay of human soluble epoxide hydrolases.


US Patent US8501783 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JD1
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 0.5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217458
PNG
(CHEMBL244192 | cis-1-adamantan-1-yl-3-[4-(4-methox...)
Show SMILES COc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:10.13,7.6,TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22,(5.89,-12.26,;5.07,-10.96,;3.53,-11.02,;2.8,-12.38,;1.27,-12.43,;.45,-11.13,;-1.09,-11.18,;-1.81,-12.54,;-3.35,-12.6,;-4.07,-13.97,;-3.26,-15.26,;-1.71,-15.21,;-.99,-13.85,;-3.97,-16.62,;-5.51,-16.68,;-6.33,-15.38,;-6.23,-18.05,;-7.77,-18.11,;-8.78,-19.39,;-10.19,-18.82,;-11.69,-19.24,;-10.49,-17.97,;-10.5,-16.48,;-9.15,-16.01,;-10.19,-17.24,;-7.75,-16.58,;-9.17,-18.46,;1.17,-9.77,;2.7,-9.71,)|
Show InChI InChI=1S/C24H34N2O3/c1-28-20-6-8-22(9-7-20)29-21-4-2-19(3-5-21)25-23(27)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h6-9,16-19,21H,2-5,10-15H2,1H3,(H2,25,26,27)/t16?,17?,18?,19-,21+,24?
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n/an/a 0.550n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217444
PNG
(CHEMBL244002 | cis-4-{4-[3-(4-trifluoromethoxyphen...)
Show SMILES OC(=O)c1cccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 |wU:12.15,9.8,(29.99,.67,;30.71,2.03,;32.25,2.08,;29.89,3.33,;30.61,4.69,;29.79,6,;28.25,5.94,;27.54,4.58,;26,4.53,;25.28,3.17,;23.74,3.11,;23.01,1.74,;23.83,.45,;25.38,.5,;26.09,1.86,;23.12,-.91,;21.58,-.97,;20.75,.33,;20.86,-2.34,;19.32,-2.4,;18.51,-1.09,;16.97,-1.15,;16.25,-2.52,;14.71,-2.58,;13.89,-1.28,;13.11,.06,;12.57,-2.08,;15.21,-.49,;17.08,-3.83,;18.62,-3.76,;28.35,3.28,)|
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-17-10-6-15(7-11-17)26-20(29)25-14-4-8-16(9-5-14)30-18-3-1-2-13(12-18)19(27)28/h1-3,6-7,10-12,14,16H,4-5,8-9H2,(H,27,28)(H2,25,26,29)/t14-,16+
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n/an/a 0.600n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
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