BindingDB logo
myBDB logout

PubMed code 22185619

Compile data set for download or QSAR
Found 50 hits of Enzyme Inhibition Constant Data   
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))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE by Lineweaver-Burk plot analysis


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10590
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2cc(Cl)ccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3
Show InChI InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.310n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10586
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3
Show InChI InChI=1S/C37H44ClN5/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)13-14-30(33)37(35)40-16-8-18-43(2)17-7-15-39-36-28-9-3-5-11-31(28)41-32-12-6-4-10-29(32)36/h3,5,9,11,13-14,19,23,25-26H,4,6-8,10,12,15-18,20-22H2,1-2H3,(H,39,41)(H,40,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.420n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.430n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50200340
PNG
((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.690n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10587
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C36H40Cl2N4/c1-22-16-23-18-24(17-22)34-33(19-23)42-32-21-26(38)11-13-29(32)36(34)40-15-7-3-2-6-14-39-35-27-8-4-5-9-30(27)41-31-20-25(37)10-12-28(31)35/h10-13,16,20-21,23-24H,2-9,14-15,17-19H2,1H3,(H,39,41)(H,40,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.740n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10583
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H41ClN4/c1-23-18-24-20-25(19-23)34-33(21-24)41-32-22-26(37)14-15-29(32)36(34)39-17-9-3-2-8-16-38-35-27-10-4-6-12-30(27)40-31-13-7-5-11-28(31)35/h4,6,10,12,14-15,18,22,24-25H,2-3,5,7-9,11,13,16-17,19-21H2,1H3,(H,38,40)(H,39,41)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.890n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379264
PNG
(CHEMBL3216777)
Show SMILES Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C39H47ClN4/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10589
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10585
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10584
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)15-16-30(33)37(35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-31(28)41-32-14-8-6-12-29(32)36/h5,7,11,13,15-16,19,23,25-26H,2-4,6,8-10,12,14,17-18,20-22H2,1H3,(H,39,41)(H,40,42)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50027470
PNG
(CHEMBL3216778)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379265
PNG
(CHEMBL3216116)
Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10588
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50027471
PNG
(CHEMBL3216554)
Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379271
PNG
(CHEMBL3217208)
Show SMILES Cl.Cl.Cl.CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C39H46Cl2N4/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.80n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379272
PNG
(CHEMBL3216779)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.10n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379267
PNG
(CHEMBL3216557)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50379274
PNG
(CHEMBL2011499 | US9238626, (+)-Huprine Y HCl)
Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM10583
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H41ClN4/c1-23-18-24-20-25(19-23)34-33(21-24)41-32-22-26(37)14-15-29(32)36(34)39-17-9-3-2-8-16-38-35-27-10-4-6-12-30(27)40-31-13-7-5-11-28(31)35/h4,6,10,12,14-15,18,22,24-25H,2-3,5,7-9,11,13,16-17,19-21H2,1H3,(H,38,40)(H,39,41)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027470
PNG
(CHEMBL3216778)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027471
PNG
(CHEMBL3216554)
Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10589
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379265
PNG
(CHEMBL3216116)
Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10586
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3
Show InChI InChI=1S/C37H44ClN5/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)13-14-30(33)37(35)40-16-8-18-43(2)17-7-15-39-36-28-9-3-5-11-31(28)41-32-12-6-4-10-29(32)36/h3,5,9,11,13-14,19,23,25-26H,4,6-8,10,12,15-18,20-22H2,1-2H3,(H,39,41)(H,40,42)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379267
PNG
(CHEMBL3216557)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10590
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2cc(Cl)ccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3
Show InChI InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 51n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10585
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10588
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 73n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10585
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 74n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10587
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C36H40Cl2N4/c1-22-16-23-18-24(17-22)34-33(19-23)42-32-21-26(38)11-13-29(32)36(34)40-15-7-3-2-6-14-39-35-27-8-4-5-9-30(27)41-31-20-25(37)10-12-28(31)35/h10-13,16,20-21,23-24H,2-9,14-15,17-19H2,1H3,(H,39,41)(H,40,42)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 75n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379272
PNG
(CHEMBL3216779)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 77n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10584
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)15-16-30(33)37(35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-31(28)41-32-14-8-6-12-29(32)36/h5,7,11,13,15-16,19,23,25-26H,2-4,6,8-10,12,14,17-18,20-22H2,1H3,(H,39,41)(H,40,42)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379264
PNG
(CHEMBL3216777)
Show SMILES Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C39H47ClN4/c1-26-21-27-23-28(22-26)37-36(24-27)44-35-25-29(40)17-18-32(35)39(37)42-20-12-6-4-2-3-5-11-19-41-38-30-13-7-9-15-33(30)43-34-16-10-8-14-31(34)38/h7,9,13,15,17-18,21,25,27-28H,2-6,8,10-12,14,16,19-20,22-24H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 133n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50379271
PNG
(CHEMBL3217208)
Show SMILES Cl.Cl.Cl.CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C39H46Cl2N4/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 139n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50200340
PNG
((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 175n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins b...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10589
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 263n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation after 48 hrs by fluorescence microscopy


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 317n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM10589
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50027470
PNG
(CHEMBL3216778)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379267
PNG
(CHEMBL3216557)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379272
PNG
(CHEMBL3216779)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C40H48Cl2N4/c1-26-20-27-22-28(21-26)38-37(23-27)46-36-25-30(42)15-17-33(36)40(38)44-19-11-7-5-3-2-4-6-10-18-43-39-31-12-8-9-13-34(31)45-35-24-29(41)14-16-32(35)39/h14-17,20,24-25,27-28H,2-13,18-19,21-23H2,1H3,(H,43,45)(H,44,46)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50027471
PNG
(CHEMBL3216554)
Show SMILES Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H49ClN4.3ClH/c1-27-22-28-24-29(23-27)38-37(25-28)45-36-26-30(41)18-19-33(36)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-35-17-11-9-15-32(35)39;;;/h8,10,14,16,18-19,22,26,28-29H,2-7,9,11-13,15,17,20-21,23-25H2,1H3,(H,42,44)(H,43,45);3*1H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.30E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


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


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Beta-secretase 1


(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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10585
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.13E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE-induced Abeta1-40 aggregation by thioflavin T fluorescence method


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%