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Compile Data Set for Download or QSAR

Found 77 hits with Last Name = 'alonso' and Initial = 'd'   
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 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345695
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C40H50N6O4S/c1-42(2)35-18-10-17-34-33(35)16-11-20-37(34)51(49,50)41-23-6-5-21-40-22-12-26-46(40)39(48)45(38(40)47)25-8-7-24-43-27-29-44(30-28-43)36-19-9-14-31-13-3-4-15-32(31)36/h3-4,9-11,13-20,41H,5-8,12,21-30H2,1-2H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345703
PNG
(8-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1ccc2cccc(N3CCN(CCCCn4c(O)c5CCCn5c4=O)CC3)c2c1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)21-11-10-20-7-5-8-23(22(20)19-21)29-17-15-28(16-18-29)12-3-4-13-31-25(32)24-9-6-14-30(24)26(31)33/h5,7-8,10-11,19,32H,3-4,6,9,12-18H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50126474
PNG
(2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-tet...)
Show SMILES Oc1c2CCCn2c(=O)n1CCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C24H30N4O2/c29-23-22-11-6-14-27(22)24(30)28(23)13-4-3-12-25-15-17-26(18-16-25)21-10-5-8-19-7-1-2-9-20(19)21/h1-2,5,7-10,29H,3-4,6,11-18H2
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345697
PNG
(5-(Dimethylamino)-N-{7-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C43H56N6O4S/c1-45(2)38-21-13-20-37-36(38)19-14-23-40(37)54(52,53)44-26-9-5-3-4-8-24-43-25-15-29-49(43)42(51)48(41(43)50)28-11-10-27-46-30-32-47(33-31-46)39-22-12-17-34-16-6-7-18-35(34)39/h6-7,12-14,16-23,44H,3-5,8-11,15,24-33H2,1-2H3
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50054395
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C21H30N4O3/c1-28-19-9-3-2-7-17(19)23-15-13-22(14-16-23)10-4-5-11-25-20(26)18-8-6-12-24(18)21(25)27/h2-3,7,9,26H,4-6,8,10-16H2,1H3
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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345698
PNG
(5-(Dimethylamino)-N-[5-({2-[2-{4-[4-(2-methoxyphen...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCNCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C40H57N7O5S/c1-43(2)34-17-11-15-33-32(34)14-12-19-37(33)53(50,51)42-23-8-4-7-22-41-24-21-40-20-13-27-47(40)39(49)46(38(40)48)26-10-9-25-44-28-30-45(31-29-44)35-16-5-6-18-36(35)52-3/h5-6,11-12,14-19,41-42H,4,7-10,13,20-31H2,1-3H3
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345699
PNG
(5-(Dimethylamino)-N-[5-({4-[2-{4-[4-(2-methoxyphen...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C42H61N7O5S/c1-45(2)36-19-13-17-35-34(36)16-14-21-39(35)55(52,53)44-26-9-4-8-24-43-25-10-7-22-42-23-15-29-49(42)41(51)48(40(42)50)28-12-11-27-46-30-32-47(33-31-46)37-18-5-6-20-38(37)54-3/h5-6,13-14,16-21,43-44H,4,7-12,15,22-33H2,1-3H3
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9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345694
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(2-methoxyphenyl)p...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C37H50N6O5S/c1-39(2)31-16-10-14-30-29(31)13-11-18-34(30)49(46,47)38-21-7-6-19-37-20-12-24-43(37)36(45)42(35(37)44)23-9-8-22-40-25-27-41(28-26-40)32-15-4-5-17-33(32)48-3/h4-5,10-11,13-18,38H,6-9,12,19-28H2,1-3H3
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345696
PNG
(5-(Dimethylamino)-N-{7-[2-{4-[4-(2-methoxyphenyl)p...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C40H56N6O5S/c1-42(2)34-19-13-17-33-32(34)16-14-21-37(33)52(49,50)41-24-10-6-4-5-9-22-40-23-15-27-46(40)39(48)45(38(40)47)26-12-11-25-43-28-30-44(31-29-43)35-18-7-8-20-36(35)51-3/h7-8,13-14,16-21,41H,4-6,9-12,15,22-31H2,1-3H3
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345695
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C40H50N6O4S/c1-42(2)35-18-10-17-34-33(35)16-11-20-37(34)51(49,50)41-23-6-5-21-40-22-12-26-46(40)39(48)45(38(40)47)25-8-7-24-43-27-29-44(30-28-43)36-19-9-14-31-13-3-4-15-32(31)36/h3-4,9-11,13-20,41H,5-8,12,21-30H2,1-2H3
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38n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor expressed in CHO cells after 10 mins by confocal microscopy


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345702
PNG
(5-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1ccc2c(cccc2c1)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)21-10-11-22-20(19-21)7-5-8-23(22)29-17-15-28(16-18-29)12-3-4-13-31-25(32)24-9-6-14-30(24)26(31)33/h5,7-8,10-11,19,32H,3-4,6,9,12-18H2,1-2H3
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98n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345701
PNG
(5-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1cccc2c(cccc12)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)24-12-6-8-20-21(24)9-5-10-22(20)29-18-16-28(17-19-29)13-3-4-14-31-25(32)23-11-7-15-30(23)26(31)33/h5-6,8-10,12,32H,3-4,7,11,13-19H2,1-2H3
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350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50345700
PNG
(2-[4-(4-{5-(Dimethylamino)-1-naphthylsulfonyl}pipe...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)22-10-5-9-21-20(22)8-6-12-24(21)36(34,35)29-18-16-28(17-19-29)13-3-4-14-31-25(32)23-11-7-15-30(23)26(31)33/h5-6,8-10,12,32H,3-4,7,11,13-19H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9063
PNG
(5,6-Dimethoxy-2-{[7-(1,2,3,4-tetrahydro-acridin-9-...)
Show SMILES COc1cc2CC(CNCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C32H41N3O3/c1-37-29-19-22-18-23(32(36)26(22)20-30(29)38-2)21-33-16-10-4-3-5-11-17-34-31-24-12-6-8-14-27(24)35-28-15-9-7-13-25(28)31/h6,8,12,14,19-20,23,33H,3-5,7,9-11,13,15-18,21H2,1-2H3,(H,34,35)
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n/an/a 0.600n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9073
PNG
(2-[9-(Acridin-9-ylamino)-nonyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C30H31N3O2/c34-29-22-14-6-7-15-23(22)30(35)33(29)21-13-5-3-1-2-4-12-20-31-28-24-16-8-10-18-26(24)32-27-19-11-9-17-25(27)28/h6-11,14-19H,1-5,12-13,20-21H2,(H,31,32)
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n/an/a 2.40n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9067
PNG
(Donepezil-tacrine hybrid 12 | N-[4-({2-[(6-chloro-...)
Show SMILES CN(CCCCNC(=O)CN1C(=O)c2ccccc2C1=O)CCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H34ClN5O3/c1-35(16-7-6-14-32-27(37)19-36-29(38)21-8-2-3-9-22(21)30(36)39)17-15-33-28-23-10-4-5-11-25(23)34-26-18-20(31)12-13-24(26)28/h2-3,8-9,12-13,18H,4-7,10-11,14-17,19H2,1H3,(H,32,37)(H,33,34)
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n/an/a 2.80n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9070
PNG
(2-[6-(Acridin-9-ylamino)-hexyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C27H25N3O2/c31-26-19-11-3-4-12-20(19)27(32)30(26)18-10-2-1-9-17-28-25-21-13-5-7-15-23(21)29-24-16-8-6-14-22(24)25/h3-8,11-16H,1-2,9-10,17-18H2,(H,28,29)
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n/an/a 7.80n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9068
PNG
(2-[7-(1,2,3,4-Tetrahydro-acridin-9-ylamino)-heptyl...)
Show SMILES O=C1N(CCCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C28H31N3O2/c32-27-20-12-4-5-13-21(20)28(33)31(27)19-11-3-1-2-10-18-29-26-22-14-6-8-16-24(22)30-25-17-9-7-15-23(25)26/h4-6,8,12-14,16H,1-3,7,9-11,15,17-19H2,(H,29,30)
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n/an/a 10n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9065
PNG
(Donepezil-tacrine hybrid 10 | N-[6-(6-Chloro-1,2,3...)
Show SMILES Clc1ccc2c(NCCCCCCNC(=O)CN3C(=O)c4ccccc4C3=O)c3CCCCc3nc2c1
Show InChI InChI=1S/C29H31ClN4O3/c30-19-13-14-23-25(17-19)33-24-12-6-5-11-22(24)27(23)32-16-8-2-1-7-15-31-26(35)18-34-28(36)20-9-3-4-10-21(20)29(34)37/h3-4,9-10,13-14,17H,1-2,5-8,11-12,15-16,18H2,(H,31,35)(H,32,33)
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n/an/a 10n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
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 19n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9066
PNG
(Donepezil-tacrine hybrid 11 | N-[7-(6-Chloro-1,2,3...)
Show SMILES Clc1ccc2c(NCCCCCCCNC(=O)CN3C(=O)c4ccccc4C3=O)c3CCCCc3nc2c1
Show InChI InChI=1S/C30H33ClN4O3/c31-20-14-15-24-26(18-20)34-25-13-7-6-12-23(25)28(24)33-17-9-3-1-2-8-16-32-27(36)19-35-29(37)21-10-4-5-11-22(21)30(35)38/h4-5,10-11,14-15,18H,1-3,6-9,12-13,16-17,19H2,(H,32,36)(H,33,34)
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n/an/a 20n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(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 24n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9063
PNG
(5,6-Dimethoxy-2-{[7-(1,2,3,4-tetrahydro-acridin-9-...)
Show SMILES COc1cc2CC(CNCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C32H41N3O3/c1-37-29-19-22-18-23(32(36)26(22)20-30(29)38-2)21-33-16-10-4-3-5-11-17-34-31-24-12-6-8-14-27(24)35-28-15-9-7-13-25(28)31/h6,8,12,14,19-20,23,33H,3-5,7,9-11,13,15-18,21H2,1-2H3,(H,34,35)
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n/an/a 25n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9069
PNG
(2-[8-(1,2,3,4-Tetrahydro-acridin-9-ylamino)-octyl]...)
Show SMILES O=C1N(CCCCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H33N3O2/c33-28-21-13-5-6-14-22(21)29(34)32(28)20-12-4-2-1-3-11-19-30-27-23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)27/h5-7,9,13-15,17H,1-4,8,10-12,16,18-20H2,(H,30,31)
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n/an/a 29n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9062
PNG
(5,6-Dimethoxy-2-{[6-(1,2,3,4-tetrahydro-acridin-9-...)
Show SMILES COc1cc2CC(CNCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C31H39N3O3/c1-36-28-18-21-17-22(31(35)25(21)19-29(28)37-2)20-32-15-9-3-4-10-16-33-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,18-19,22,32H,3-4,6,8-10,12,14-17,20H2,1-2H3,(H,33,34)
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n/an/a 50n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9067
PNG
(Donepezil-tacrine hybrid 12 | N-[4-({2-[(6-chloro-...)
Show SMILES CN(CCCCNC(=O)CN1C(=O)c2ccccc2C1=O)CCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H34ClN5O3/c1-35(16-7-6-14-32-27(37)19-36-29(38)21-8-2-3-9-22(21)30(36)39)17-15-33-28-23-10-4-5-11-25(23)34-26-18-20(31)12-13-24(26)28/h2-3,8-9,12-13,18H,4-7,10-11,14-17,19H2,1H3,(H,32,37)(H,33,34)
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n/an/a 75n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9073
PNG
(2-[9-(Acridin-9-ylamino)-nonyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C30H31N3O2/c34-29-22-14-6-7-15-23(22)30(35)33(29)21-13-5-3-1-2-4-12-20-31-28-24-16-8-10-18-26(24)32-27-19-11-9-17-25(27)28/h6-11,14-19H,1-5,12-13,20-21H2,(H,31,32)
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n/an/a 90n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9069
PNG
(2-[8-(1,2,3,4-Tetrahydro-acridin-9-ylamino)-octyl]...)
Show SMILES O=C1N(CCCCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H33N3O2/c33-28-21-13-5-6-14-22(21)29(34)32(28)20-12-4-2-1-3-11-19-30-27-23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)27/h5-7,9,13-15,17H,1-4,8,10-12,16,18-20H2,(H,30,31)
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n/an/a 93n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9064
PNG
(2-({[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]...)
Show SMILES O=C1C(CNCCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H33N3O2/c33-28-20-11-3-4-12-21(20)29(34)24(28)19-30-17-9-1-2-10-18-31-27-22-13-5-7-15-25(22)32-26-16-8-6-14-23(26)27/h3-5,7,11-13,15,24,30H,1-2,6,8-10,14,16-19H2,(H,31,32)
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n/an/a 98n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9062
PNG
(5,6-Dimethoxy-2-{[6-(1,2,3,4-tetrahydro-acridin-9-...)
Show SMILES COc1cc2CC(CNCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C31H39N3O3/c1-36-28-18-21-17-22(31(35)25(21)19-29(28)37-2)20-32-15-9-3-4-10-16-33-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,18-19,22,32H,3-4,6,8-10,12,14-17,20H2,1-2H3,(H,33,34)
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n/an/a 100n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
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 167n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9065
PNG
(Donepezil-tacrine hybrid 10 | N-[6-(6-Chloro-1,2,3...)
Show SMILES Clc1ccc2c(NCCCCCCNC(=O)CN3C(=O)c4ccccc4C3=O)c3CCCCc3nc2c1
Show InChI InChI=1S/C29H31ClN4O3/c30-19-13-14-23-25(17-19)33-24-12-6-5-11-22(24)27(23)32-16-8-2-1-7-15-31-26(35)18-34-28(36)20-9-3-4-10-21(20)29(34)37/h3-4,9-10,13-14,17H,1-2,5-8,11-12,15-16,18H2,(H,31,35)(H,32,33)
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n/an/a 220n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9064
PNG
(2-({[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]...)
Show SMILES O=C1C(CNCCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H33N3O2/c33-28-20-11-3-4-12-21(20)29(34)24(28)19-30-17-9-1-2-10-18-31-27-22-13-5-7-15-25(22)32-26-16-8-6-14-23(26)27/h3-5,7,11-13,15,24,30H,1-2,6,8-10,14,16-19H2,(H,31,32)
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n/an/a 504n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9066
PNG
(Donepezil-tacrine hybrid 11 | N-[7-(6-Chloro-1,2,3...)
Show SMILES Clc1ccc2c(NCCCCCCCNC(=O)CN3C(=O)c4ccccc4C3=O)c3CCCCc3nc2c1
Show InChI InChI=1S/C30H33ClN4O3/c31-20-14-15-24-26(18-20)34-25-13-7-6-12-23(25)28(24)33-17-9-3-1-2-8-16-32-27(36)19-35-29(37)21-10-4-5-11-22(21)30(35)38/h4-5,10-11,14-15,18H,1-3,6-9,12-13,16-17,19H2,(H,32,36)(H,33,34)
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Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9071
PNG
(2-[7-(Acridin-9-ylamino)-heptyl]-isoindole-1,3-dio...)
Show SMILES O=C1N(CCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C28H27N3O2/c32-27-20-12-4-5-13-21(20)28(33)31(27)19-11-3-1-2-10-18-29-26-22-14-6-8-16-24(22)30-25-17-9-7-15-23(25)26/h4-9,12-17H,1-3,10-11,18-19H2,(H,29,30)
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n/an/a 711n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50426172
PNG
(CHEMBL483841 | Ircinin 1)
Show SMILES C[C@H](CCC\C(C)=C\CCc1coc(Cc2ccoc2)c1)C=C1OC(=O)C(C)C1=O
Show InChI InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18-19H,4-6,8-9,14H2,1-3H3/b17-7+,23-12?/t18-,19?/m1/s1
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n/an/a 794n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50426172
PNG
(CHEMBL483841 | Ircinin 1)
Show SMILES C[C@H](CCC\C(C)=C\CCc1coc(Cc2ccoc2)c1)C=C1OC(=O)C(C)C1=O
Show InChI InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18-19H,4-6,8-9,14H2,1-3H3/b17-7+,23-12?/t18-,19?/m1/s1
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n/an/a 794n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9070
PNG
(2-[6-(Acridin-9-ylamino)-hexyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C27H25N3O2/c31-26-19-11-3-4-12-20(19)27(32)30(26)18-10-2-1-9-17-28-25-21-13-5-7-15-23(21)29-24-16-8-6-14-22(24)25/h3-8,11-16H,1-2,9-10,17-18H2,(H,28,29)
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n/an/a 870n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(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 930n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM9072
PNG
(2-[8-(Acridin-9-ylamino)-octyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H29N3O2/c33-28-21-13-5-6-14-22(21)29(34)32(28)20-12-4-2-1-3-11-19-30-27-23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)27/h5-10,13-18H,1-4,11-12,19-20H2,(H,30,31)
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n/an/a 1.01E+3n/an/an/an/an/an/a



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9072
PNG
(2-[8-(Acridin-9-ylamino)-octyl]-isoindole-1,3-dion...)
Show SMILES O=C1N(CCCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C29H29N3O2/c33-28-21-13-5-6-14-22(21)29(34)32(28)20-12-4-2-1-3-11-19-30-27-23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)27/h5-10,13-18H,1-4,11-12,19-20H2,(H,30,31)
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n/an/a 1.14E+3n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50232478
PNG
(CHEMBL403233)
Show SMILES O[C@@]12CC\C=C/CCCCN3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCCN4[C@@H]21)C3
Show InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p35


J Nat Prod 70: 1397-405 (2007)


Article DOI: 10.1021/np060092r
BindingDB Entry DOI: 10.7270/Q2R78G2K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM9071
PNG
(2-[7-(Acridin-9-ylamino)-heptyl]-isoindole-1,3-dio...)
Show SMILES O=C1N(CCCCCCCNc2c3ccccc3nc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C28H27N3O2/c32-27-20-12-4-5-13-21(20)28(33)31(27)19-11-3-1-2-10-18-29-26-22-14-6-8-16-24(22)30-25-17-9-7-15-23(25)26/h4-9,12-17H,1-3,10-11,18-19H2,(H,29,30)
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n/an/a 1.55E+3n/an/an/an/a8.030



Neuropharma



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 405 nm were recorded for 10 min with...


Bioorg Med Chem 13: 6588-97 (2005)


Article DOI: 10.1016/j.bmc.2005.09.029
BindingDB Entry DOI: 10.7270/Q2G73BW9
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50401965
PNG
(PALINURIN)
Show SMILES CC(CC\C=C(/C)C[C@H]1OC(=O)C(C)C1=O)\C=C\C=C(/C)CCCc1ccoc1
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,21,23H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,21?,23-/m1/s1
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n/an/a 1.62E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3alpha using GS2 peptide as substrate and [gamma33P]-ATP after 12 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50401965
PNG
(PALINURIN)
Show SMILES CC(CC\C=C(/C)C[C@H]1OC(=O)C(C)C1=O)\C=C\C=C(/C)CCCc1ccoc1
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,21,23H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,21?,23-/m1/s1
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n/an/a 1.62E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3alpha using GS2 peptide as substrate and [gamma33P]-ATP after 12 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50401965
PNG
(PALINURIN)
Show SMILES CC(CC\C=C(/C)C[C@H]1OC(=O)C(C)C1=O)\C=C\C=C(/C)CCCc1ccoc1
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,21,23H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,21?,23-/m1/s1
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n/an/a 1.91E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50401965
PNG
(PALINURIN)
Show SMILES CC(CC\C=C(/C)C[C@H]1OC(=O)C(C)C1=O)\C=C\C=C(/C)CCCc1ccoc1
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,21,23H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,21?,23-/m1/s1
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n/an/a 1.91E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50159568
PNG
(1-Methyl-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]...)
Show SMILES COc1cc(\C=C/c2ccc3n(C)ccc3c2)cc(OC)c1OC
Show InChI InChI=1S/C20H21NO3/c1-21-10-9-16-11-14(7-8-17(16)21)5-6-15-12-18(22-2)20(24-4)19(13-15)23-3/h5-13H,1-4H3/b6-5-
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universidad de Salamanca

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration value against bovine brain tubulin polymerization


J Med Chem 48: 556-68 (2005)


Article DOI: 10.1021/jm0310737
BindingDB Entry DOI: 10.7270/Q2GB23JK
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50426171
PNG
(CHEMBL483842 | Ircinin 2)
Show SMILES C[C@H](CC\C=C(\C)CCCc1coc(Cc2ccoc2)c1)C=C1OC(=O)C(C)C1=O
Show InChI InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h6,10-13,15-16,18-19H,4-5,7-9,14H2,1-3H3/b17-6-,23-12?/t18-,19?/m1/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50426171
PNG
(CHEMBL483842 | Ircinin 2)
Show SMILES C[C@H](CC\C=C(\C)CCCc1coc(Cc2ccoc2)c1)C=C1OC(=O)C(C)C1=O
Show InChI InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h6,10-13,15-16,18-19H,4-5,7-9,14H2,1-3H3/b17-6-,23-12?/t18-,19?/m1/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting


Eur J Med Chem 60: 479-89 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.014
BindingDB Entry DOI: 10.7270/Q2R78GJV
More data for this
Ligand-Target Pair
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