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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'knez' 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 6 (5-HT6)


(Homo sapiens (Human))
BDBM50174269
PNG
(1-(phenylsulfonyl)-4-(piperazin-1-yl)-1H-indole | ...)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCNCC1
Show InChI InChI=1S/C18H19N3O2S/c22-24(23,15-5-2-1-3-6-15)21-12-9-16-17(7-4-8-18(16)21)20-13-10-19-11-14-20/h1-9,12,19H,10-11,13-14H2
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0.300n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208258
PNG
(CHEMBL3885186)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208217
PNG
(CHEMBL3884195)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNC2CCN(Cc3ccccc3)CC2)CC1
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208263
PNG
(CHEMBL3884227)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNCc2ccccc2)CC1
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208254
PNG
(CHEMBL3883921)
Show SMILES CN(CCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
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4n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208256
PNG
(CHEMBL3884618)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
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6n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208262
PNG
(CHEMBL3884312)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCNCc2ccccc2)CC1
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208259
PNG
(CHEMBL3884704)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNCc2ccccc2)CC1
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208214
PNG
(CHEMBL3884858)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNc2c3CCCCc3nc3ccccc23)CC1
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208260
PNG
(CHEMBL3884988)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208253
PNG
(CHEMBL3884867)
Show SMILES CN(CCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208257
PNG
(CHEMBL3884709)
Show SMILES CN(CCCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
PDB
MMDB

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11n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208261
PNG
(CHEMBL3885452)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNCc2ccccc2)CC1
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12n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208255
PNG
(CHEMBL3885238)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNC2CCN(Cc3ccccc3)C2)CC1
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13n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208212
PNG
(CHEMBL3883443)
Show SMILES CN(CCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
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15n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208252
PNG
(CHEMBL3884154)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNCc2ccccc2)CC1
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208213
PNG
(CHEMBL3884254)
Show SMILES Cl.O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCNC2CCN(Cc3ccccc3)CC2)CC1
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208218
PNG
(CHEMBL3883432)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208216
PNG
(CHEMBL3884690)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208215
PNG
(CHEMBL3883620)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNC2CCN(Cc3ccccc3)CC2)CC1
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39n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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163n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
PDB
MMDB

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603n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247022
PNG
(CHEMBL4089230)
PDB
MMDB

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n/an/a 1n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50208218
PNG
(CHEMBL3883432)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
PDB
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n/an/a 1.30n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
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 2n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Equus caballus (Horse))
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 2n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50246979
PNG
(CHEMBL4105611)
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n/an/a 4.90n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
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 5.70n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 6n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50208216
PNG
(CHEMBL3884690)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 6.20n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50208218
PNG
(CHEMBL3883432)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 7.10n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's met...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 7.20n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50208260
PNG
(CHEMBL3884988)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 7.5n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's met...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208258
PNG
(CHEMBL3885186)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 8.20n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50208256
PNG
(CHEMBL3884618)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 9.70n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Acetylcholinesterase


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



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's met...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208216
PNG
(CHEMBL3884690)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 10n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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 11n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 m...


Eur J Med Chem 125: 676-695 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.078
BindingDB Entry DOI: 10.7270/Q22Z17QK
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208218
PNG
(CHEMBL3883432)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 12n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
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 12n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method


Bioorg Med Chem 23: 4442-52 (2015)


Article DOI: 10.1016/j.bmc.2015.06.010
BindingDB Entry DOI: 10.7270/Q2W097PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50208256
PNG
(CHEMBL3884618)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 12n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's met...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50208258
PNG
(CHEMBL3885186)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 13n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208256
PNG
(CHEMBL3884618)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 14n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50208216
PNG
(CHEMBL3884690)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
UniProtKB/SwissProt

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n/an/a 15n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's met...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208260
PNG
(CHEMBL3884988)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1
PDB

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n/an/a 17n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50208214
PNG
(CHEMBL3884858)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNc2c3CCCCc3nc3ccccc23)CC1
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n/an/a 18n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman'...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247010
PNG
(CHEMBL4068039)
PDB
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n/an/a 18n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50208214
PNG
(CHEMBL3884858)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNc2c3CCCCc3nc3ccccc23)CC1
PDB

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n/an/a 21n/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's m...


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
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