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Compile Data Set for Download or QSAR

Found 70 hits Enz. Inhib. hit(s) with all data for entry = 50046923   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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0.720n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.10n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometr...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.20n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM50138463
PNG
(CHEMBL3753957)
Show SMILES COc1cccc2cc(CN(CCCCCCNc3c4CCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C39H43N3O4/c1-43-35-19-11-13-27-23-29(45-38(27)35)25-42(26-30-24-28-14-12-20-36(44-2)39(28)46-30)22-10-4-3-9-21-40-37-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)37/h5,7,11-15,17,19-20,23-24H,3-4,6,8-10,16,18,21-22,25-26H2,1-2H3,(H,40,41)
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n/an/a 0.480n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138438
PNG
(CHEMBL3752969)
Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C29H35N3O2/c1-33-27-16-10-11-21-19-22(34-29(21)27)20-30-17-8-2-3-9-18-31-28-23-12-4-6-14-25(23)32-26-15-7-5-13-24(26)28/h4,6,10-12,14,16,19,30H,2-3,5,7-9,13,15,17-18,20H2,1H3,(H,31,32)
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n/an/a 0.490n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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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n/an/a 0.810n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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n/an/a 0.860n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138440
PNG
(CHEMBL3753405)
Show SMILES COc1cccc2cc(CNCCCCCCCNc3c4CCCCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138437
PNG
(CHEMBL3752356)
Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C28H33N3O2/c1-32-26-15-8-10-20-18-21(33-28(20)26)19-29-16-6-2-3-7-17-30-27-22-11-4-5-13-24(22)31-25-14-9-12-23(25)27/h4-5,8,10-11,13,15,18,29H,2-3,6-7,9,12,14,16-17,19H2,1H3,(H,30,31)
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n/an/a 1.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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n/an/a 2.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138462
PNG
(CHEMBL3754694)
Show SMILES COc1cccc2cc(CN(CCCCCCNc3c4CCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C38H41N3O4/c1-42-34-18-9-12-26-22-28(44-37(26)34)24-41(25-29-23-27-13-10-19-35(43-2)38(27)45-29)21-8-4-3-7-20-39-36-30-14-5-6-16-32(30)40-33-17-11-15-31(33)36/h5-6,9-10,12-14,16,18-19,22-23H,3-4,7-8,11,15,17,20-21,24-25H2,1-2H3,(H,39,40)
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n/an/a 2.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138464
PNG
(CHEMBL3754778)
Show SMILES COc1cccc2cc(CN(CCCCCCNc3c4CCCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C40H45N3O4/c1-44-36-20-12-14-28-24-30(46-39(28)36)26-43(27-31-25-29-15-13-21-37(45-2)40(29)47-31)23-11-4-3-10-22-41-38-32-16-6-5-7-18-34(32)42-35-19-9-8-17-33(35)38/h8-9,12-15,17,19-21,24-25H,3-7,10-11,16,18,22-23,26-27H2,1-2H3,(H,41,42)
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n/an/a 2.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138439
PNG
(CHEMBL3752543)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C28H33N3O/c1(2-8-17-29-20-22-19-21-11-4-7-16-27(21)32-22)3-9-18-30-28-23-12-5-6-14-25(23)31-26-15-10-13-24(26)28/h4-7,11-12,14,16,19,29H,1-3,8-10,13,15,17-18,20H2,(H,30,31)
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n/an/a 2.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138431
PNG
(CHEMBL3751941)
Show SMILES C(CCCNc1c2CCCc2nc2ccccc12)CCNCc1cc2ccccc2o1
Show InChI InChI=1S/C27H31N3O/c1(7-16-28-19-21-18-20-10-3-6-15-26(20)31-21)2-8-17-29-27-22-11-4-5-13-24(22)30-25-14-9-12-23(25)27/h3-6,10-11,13,15,18,28H,1-2,7-9,12,14,16-17,19H2,(H,29,30)
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n/an/a 2.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138440
PNG
(CHEMBL3753405)
Show SMILES COc1cccc2cc(CNCCCCCCCNc3c4CCCCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34)
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n/an/a 2.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138286
PNG
(CHEMBL3752451)
Show SMILES O=C(NCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C28H31N3O2/c32-28(26-19-20-11-3-8-16-25(20)33-26)30-18-10-2-1-9-17-29-27-21-12-4-6-14-23(21)31-24-15-7-5-13-22(24)27/h3-4,6,8,11-12,14,16,19H,1-2,5,7,9-10,13,15,17-18H2,(H,29,31)(H,30,32)
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n/an/a 4.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138284
PNG
(CHEMBL3754005)
Show SMILES COc1cccc2cc(CN(CCCCCCCNc3c4CCCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C41H47N3O4/c1-45-37-21-13-15-29-25-31(47-40(29)37)27-44(28-32-26-30-16-14-22-38(46-2)41(30)48-32)24-12-5-3-4-11-23-42-39-33-17-7-6-8-19-35(33)43-36-20-10-9-18-34(36)39/h9-10,13-16,18,20-22,25-26H,3-8,11-12,17,19,23-24,27-28H2,1-2H3,(H,42,43)
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n/an/a 4.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(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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n/an/a 5.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138282
PNG
(CHEMBL3753360)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C38H41N3O2/c1(2-12-22-39-38-32-16-6-8-18-34(32)40-35-19-9-7-17-33(35)38)3-13-23-41(26-30-24-28-14-4-10-20-36(28)42-30)27-31-25-29-15-5-11-21-37(29)43-31/h4-6,8,10-11,14-16,18,20-21,24-25H,1-3,7,9,12-13,17,19,22-23,26-27H2,(H,39,40)
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n/an/a 6.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138426
PNG
(CHEMBL3751866)
Show SMILES O=C(NCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C29H33N3O2/c33-29(27-20-21-12-4-9-17-26(21)34-27)31-19-11-3-1-2-10-18-30-28-22-13-5-7-15-24(22)32-25-16-8-6-14-23(25)28/h4-5,7,9,12-13,15,17,20H,1-3,6,8,10-11,14,16,18-19H2,(H,30,32)(H,31,33)
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n/an/a 6.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138429
PNG
(CHEMBL3752926)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-35-26-17-11-12-21-20-27(36-29(21)26)30(34)32-19-10-4-2-3-9-18-31-28-22-13-5-7-15-24(22)33-25-16-8-6-14-23(25)28/h5,7,11-13,15,17,20H,2-4,6,8-10,14,16,18-19H2,1H3,(H,31,33)(H,32,34)
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n/an/a 7.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138450
PNG
(CHEMBL3754341)
Show SMILES C(CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1)CCNc1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C36H37N3O2/c1(9-20-37-36-30-14-5-6-16-32(30)38-33-17-11-15-31(33)36)2-10-21-39(24-28-22-26-12-3-7-18-34(26)40-28)25-29-23-27-13-4-8-19-35(27)41-29/h3-8,12-14,16,18-19,22-23H,1-2,9-11,15,17,20-21,24-25H2,(H,37,38)
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n/an/a 8.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138326
PNG
(CHEMBL3753850)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H33N3O3/c1-34-25-16-10-11-20-19-26(35-28(20)25)29(33)31-18-9-3-2-8-17-30-27-21-12-4-6-14-23(21)32-24-15-7-5-13-22(24)27/h4,6,10-12,14,16,19H,2-3,5,7-9,13,15,17-18H2,1H3,(H,30,32)(H,31,33)
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n/an/a 10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138439
PNG
(CHEMBL3752543)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C28H33N3O/c1(2-8-17-29-20-22-19-21-11-4-7-16-27(21)32-22)3-9-18-30-28-23-12-5-6-14-25(23)31-26-15-10-13-24(26)28/h4-7,11-12,14,16,19,29H,1-3,8-10,13,15,17-18,20H2,(H,30,31)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138287
PNG
(CHEMBL3753706)
Show SMILES O=C(NCCCCCCNc1c2CCCCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C29H33N3O2/c33-29(27-20-21-12-6-9-17-26(21)34-27)31-19-11-2-1-10-18-30-28-22-13-4-3-5-15-24(22)32-25-16-8-7-14-23(25)28/h6-9,12,14,16-17,20H,1-5,10-11,13,15,18-19H2,(H,30,32)(H,31,33)
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138427
PNG
(CHEMBL3754480)
Show SMILES O=C(NCCCCCCCNc1c2CCCCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C30H35N3O2/c34-30(28-21-22-13-7-10-18-27(22)35-28)32-20-12-3-1-2-11-19-31-29-23-14-5-4-6-16-25(23)33-26-17-9-8-15-24(26)29/h7-10,13,15,17-18,21H,1-6,11-12,14,16,19-20H2,(H,31,33)(H,32,34)
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n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138280
PNG
(CHEMBL3752384)
Show SMILES C(CCCNc1c2CCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C37H39N3O2/c1(2-10-21-38-37-31-15-6-7-17-33(31)39-34-18-12-16-32(34)37)3-11-22-40(25-29-23-27-13-4-8-19-35(27)41-29)26-30-24-28-14-5-9-20-36(28)42-30/h4-9,13-15,17,19-20,23-24H,1-3,10-12,16,18,21-22,25-26H2,(H,38,39)
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138438
PNG
(CHEMBL3752969)
Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C29H35N3O2/c1-33-27-16-10-11-21-19-22(34-29(21)27)20-30-17-8-2-3-9-18-31-28-23-12-4-6-14-25(23)32-26-15-7-5-13-24(26)28/h4,6,10-12,14,16,19,30H,2-3,5,7-9,13,15,17-18,20H2,1H3,(H,31,32)
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n/an/a 15n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138285
PNG
(CHEMBL3752555)
Show SMILES O=C(NCCCCCCNc1c2CCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C27H29N3O2/c31-27(25-18-19-10-3-6-15-24(19)32-25)29-17-8-2-1-7-16-28-26-20-11-4-5-13-22(20)30-23-14-9-12-21(23)26/h3-6,10-11,13,15,18H,1-2,7-9,12,14,16-17H2,(H,28,30)(H,29,31)
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n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138283
PNG
(CHEMBL3754672)
Show SMILES C(CCCNc1c2CCCCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C39H43N3O2/c1(2-13-23-40-39-33-17-5-4-6-19-35(33)41-36-20-10-9-18-34(36)39)3-14-24-42(27-31-25-29-15-7-11-21-37(29)43-31)28-32-26-30-16-8-12-22-38(30)44-32/h7-12,15-16,18,20-22,25-26H,1-6,13-14,17,19,23-24,27-28H2,(H,40,41)
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138326
PNG
(CHEMBL3753850)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H33N3O3/c1-34-25-16-10-11-20-19-26(35-28(20)25)29(33)31-18-9-3-2-8-17-30-27-21-12-4-6-14-23(21)32-24-15-7-5-13-22(24)27/h4,6,10-12,14,16,19H,2-3,5,7-9,13,15,17-18H2,1H3,(H,30,32)(H,31,33)
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n/an/a 24n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138428
PNG
(CHEMBL3754739)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCCNc1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C29H33N3O3/c1-34-25-16-9-11-20-19-26(35-28(20)25)29(33)31-18-8-4-2-3-7-17-30-27-21-12-5-6-14-23(21)32-24-15-10-13-22(24)27/h5-6,9,11-12,14,16,19H,2-4,7-8,10,13,15,17-18H2,1H3,(H,30,32)(H,31,33)
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n/an/a 26n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138424
PNG
(CHEMBL3752119)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCNc1c2CCCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-35-26-17-11-12-21-20-27(36-29(21)26)30(34)32-19-10-3-2-9-18-31-28-22-13-5-4-6-15-24(22)33-25-16-8-7-14-23(25)28/h7-8,11-12,14,16-17,20H,2-6,9-10,13,15,18-19H2,1H3,(H,31,33)(H,32,34)
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n/an/a 30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138425
PNG
(CHEMBL3754291)
Show SMILES O=C(NCCCCCCCNc1c2CCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C28H31N3O2/c32-28(26-19-20-11-4-7-16-25(20)33-26)30-18-9-3-1-2-8-17-29-27-21-12-5-6-14-23(21)31-24-15-10-13-22(24)27/h4-7,11-12,14,16,19H,1-3,8-10,13,15,17-18H2,(H,29,31)(H,30,32)
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n/an/a 31n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138430
PNG
(CHEMBL3754146)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCCNc1c2CCCCCc2nc2ccccc12
Show InChI InChI=1S/C31H37N3O3/c1-36-27-18-12-13-22-21-28(37-30(22)27)31(35)33-20-11-4-2-3-10-19-32-29-23-14-6-5-7-16-25(23)34-26-17-9-8-15-24(26)29/h8-9,12-13,15,17-18,21H,2-7,10-11,14,16,19-20H2,1H3,(H,32,34)(H,33,35)
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n/an/a 32n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138424
PNG
(CHEMBL3752119)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCNc1c2CCCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-35-26-17-11-12-21-20-27(36-29(21)26)30(34)32-19-10-3-2-9-18-31-28-22-13-5-4-6-15-24(22)33-25-16-8-7-14-23(25)28/h7-8,11-12,14,16-17,20H,2-6,9-10,13,15,18-19H2,1H3,(H,31,33)(H,32,34)
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n/an/a 32n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138429
PNG
(CHEMBL3752926)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-35-26-17-11-12-21-20-27(36-29(21)26)30(34)32-19-10-4-2-3-9-18-31-28-22-13-5-7-15-24(22)33-25-16-8-6-14-23(25)28/h5,7,11-13,15,17,20H,2-4,6,8-10,14,16,18-19H2,1H3,(H,31,33)(H,32,34)
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n/an/a 44n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
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 46n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138431
PNG
(CHEMBL3751941)
Show SMILES C(CCCNc1c2CCCc2nc2ccccc12)CCNCc1cc2ccccc2o1
Show InChI InChI=1S/C27H31N3O/c1(7-16-28-19-21-18-20-10-3-6-15-26(20)31-21)2-8-17-29-27-22-11-4-5-13-24(22)30-25-14-9-12-23(25)27/h3-6,10-11,13,15,18,28H,1-2,7-9,12,14,16-17,19H2,(H,29,30)
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n/an/a 47n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138425
PNG
(CHEMBL3754291)
Show SMILES O=C(NCCCCCCCNc1c2CCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C28H31N3O2/c32-28(26-19-20-11-4-7-16-25(20)33-26)30-18-9-3-1-2-8-17-29-27-21-12-5-6-14-23(21)31-24-15-10-13-22(24)27/h4-7,11-12,14,16,19H,1-3,8-10,13,15,17-18H2,(H,29,31)(H,30,32)
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n/an/a 49n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138437
PNG
(CHEMBL3752356)
Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCc4nc4ccccc34)oc12
Show InChI InChI=1S/C28H33N3O2/c1-32-26-15-8-10-20-18-21(33-28(20)26)19-29-16-6-2-3-7-17-30-27-22-11-4-5-13-24(22)31-25-14-9-12-23(25)27/h4-5,8,10-11,13,15,18,29H,2-3,6-7,9,12,14,16-17,19H2,1H3,(H,30,31)
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n/an/a 63n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138426
PNG
(CHEMBL3751866)
Show SMILES O=C(NCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C29H33N3O2/c33-29(27-20-21-12-4-9-17-26(21)34-27)31-19-11-3-1-2-10-18-30-28-22-13-5-7-15-24(22)32-25-16-8-6-14-23(25)28/h4-5,7,9,12-13,15,17,20H,1-3,6,8,10-11,14,16,18-19H2,(H,30,32)(H,31,33)
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n/an/a 77n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50138325
PNG
(CHEMBL3753508)
Show SMILES COc1cccc2cc(oc12)C(=O)NCCCCCCNc1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C28H31N3O3/c1-33-24-15-8-10-19-18-25(34-27(19)24)28(32)30-17-7-3-2-6-16-29-26-20-11-4-5-13-22(20)31-23-14-9-12-21(23)26/h4-5,8,10-11,13,15,18H,2-3,6-7,9,12,14,16-17H2,1H3,(H,29,31)(H,30,32)
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n/an/a 81n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Beta-secretase 1


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



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE-1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate incubated for 60 mins by FRET assay


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138282
PNG
(CHEMBL3753360)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C38H41N3O2/c1(2-12-22-39-38-32-16-6-8-18-34(32)40-35-19-9-7-17-33(35)38)3-13-23-41(26-30-24-28-14-4-10-20-36(28)42-30)27-31-25-29-15-5-11-21-37(29)43-31/h4-6,8,10-11,14-16,18,20-21,24-25H,1-3,7,9,12-13,17,19,22-23,26-27H2,(H,39,40)
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n/an/a 117n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50138463
PNG
(CHEMBL3753957)
Show SMILES COc1cccc2cc(CN(CCCCCCNc3c4CCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C39H43N3O4/c1-43-35-19-11-13-27-23-29(45-38(27)35)25-42(26-30-24-28-14-12-20-36(44-2)39(28)46-30)22-10-4-3-9-21-40-37-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)37/h5,7,11-15,17,19-20,23-24H,3-4,6,8-10,16,18,21-22,25-26H2,1-2H3,(H,40,41)
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n/an/a 190n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138284
PNG
(CHEMBL3754005)
Show SMILES COc1cccc2cc(CN(CCCCCCCNc3c4CCCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12
Show InChI InChI=1S/C41H47N3O4/c1-45-37-21-13-15-29-25-31(47-40(29)37)27-44(28-32-26-30-16-14-22-38(46-2)41(30)48-32)24-12-5-3-4-11-23-42-39-33-17-7-6-8-19-35(33)43-36-20-10-9-18-34(36)39/h9-10,13-16,18,20-22,25-26H,3-8,11-12,17,19,23-24,27-28H2,1-2H3,(H,42,43)
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n/an/a 199n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138283
PNG
(CHEMBL3754672)
Show SMILES C(CCCNc1c2CCCCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C39H43N3O2/c1(2-13-23-40-39-33-17-5-4-6-19-35(33)41-36-20-10-9-18-34(36)39)3-14-24-42(27-31-25-29-15-7-11-21-37(29)43-31)28-32-26-30-16-8-12-22-38(30)44-32/h7-12,15-16,18,20-22,25-26H,1-6,13-14,17,19,23-24,27-28H2,(H,40,41)
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n/an/a 200n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138280
PNG
(CHEMBL3752384)
Show SMILES C(CCCNc1c2CCCc2nc2ccccc12)CCCN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1
Show InChI InChI=1S/C37H39N3O2/c1(2-10-21-38-37-31-15-6-7-17-33(31)39-34-18-12-16-32(34)37)3-11-22-40(25-29-23-27-13-4-8-19-35(27)41-29)26-30-24-28-14-5-9-20-36(28)42-30/h4-9,13-15,17,19-20,23-24H,1-3,10-12,16,18,21-22,25-26H2,(H,38,39)
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n/an/a 222n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
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