new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 225 hits with Last Name = 'hrelia' and Initial = 'p'   
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))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
155 -40.4 0.253n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50261233
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H37NO3/c1-37(27-28-15-7-5-8-16-28)25-13-3-2-4-14-26-39-31-23-21-30(22-24-31)36-34(32-19-11-12-20-33(32)40-36)35(38)29-17-9-6-10-18-29/h5-12,15-24H,2-4,13-14,25-27H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
320n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394567
PNG
(CHEMBL2160225)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H48N2O5/c1-43(32-33-12-6-5-7-13-33)24-10-3-2-4-11-28-47-36-22-18-35(19-23-36)42-40(38-14-8-9-15-39(38)49-42)41(45)34-16-20-37(21-17-34)48-31-27-44-25-29-46-30-26-44/h5-9,12-23H,2-4,10-11,24-32H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
550n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394567
PNG
(CHEMBL2160225)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H48N2O5/c1-43(32-33-12-6-5-7-13-33)24-10-3-2-4-11-28-47-36-22-18-35(19-23-36)42-40(38-14-8-9-15-39(38)49-42)41(45)34-16-20-37(21-17-34)48-31-27-44-25-29-46-30-26-44/h5-9,12-23H,2-4,10-11,24-32H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
580n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394568
PNG
(CHEMBL2160223)
Show SMILES CCN(CC)CCOc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
690n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394569
PNG
(CHEMBL2160222)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C41H48N2O3/c1-4-43(5-2)31-33-20-22-34(23-21-33)40(44)39-37-18-12-13-19-38(37)46-41(39)35-24-26-36(27-25-35)45-29-15-8-6-7-14-28-42(3)30-32-16-10-9-11-17-32/h9-13,16-27H,4-8,14-15,28-31H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.12E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394570
PNG
(CHEMBL2160224)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)29-31-47-37-24-20-34(21-25-37)41(45)40-38-18-12-13-19-39(38)48-42(40)35-22-26-36(27-23-35)46-30-15-8-6-7-14-28-43(3)32-33-16-10-9-11-17-33/h9-13,16-27H,4-8,14-15,28-32H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.18E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394572
PNG
(CHEMBL2160219)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.79E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394568
PNG
(CHEMBL2160223)
Show SMILES CCN(CC)CCOc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.57E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50261202
PNG
(CHEMBL497755 | [7-(4-Benzofuran-2-yl-phenoxy)hepht...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1cc2ccccc2o1)Cc1ccccc1
Show InChI InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.80E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394572
PNG
(CHEMBL2160219)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.12E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394580
PNG
(CHEMBL2160217)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1cccc2ccccc12)Cc1ccccc1
Show InChI InChI=1S/C40H39NO3/c1-41(29-30-15-6-5-7-16-30)27-12-3-2-4-13-28-43-33-25-23-32(24-26-33)40-38(36-20-10-11-22-37(36)44-40)39(42)35-21-14-18-31-17-8-9-19-34(31)35/h5-11,14-26H,2-4,12-13,27-29H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394581
PNG
(CHEMBL2160218)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc2ccccc2c1)Cc1ccccc1
Show InChI InChI=1S/C40H39NO3/c1-41(29-30-14-6-5-7-15-30)26-12-3-2-4-13-27-43-35-24-22-32(23-25-35)40-38(36-18-10-11-19-37(36)44-40)39(42)34-21-20-31-16-8-9-17-33(31)28-34/h5-11,14-25,28H,2-4,12-13,26-27,29H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50261202
PNG
(CHEMBL497755 | [7-(4-Benzofuran-2-yl-phenoxy)hepht...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1cc2ccccc2o1)Cc1ccccc1
Show InChI InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394577
PNG
(CHEMBL2160221)
Show SMILES CCN(CC)Cc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C41H48N2O3/c1-4-43(5-2)31-33-19-16-20-35(29-33)40(44)39-37-21-12-13-22-38(37)46-41(39)34-23-25-36(26-24-34)45-28-15-8-6-7-14-27-42(3)30-32-17-10-9-11-18-32/h9-13,16-26,29H,4-8,14-15,27-28,30-31H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394570
PNG
(CHEMBL2160224)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)29-31-47-37-24-20-34(21-25-37)41(45)40-38-18-12-13-19-39(38)48-42(40)35-22-26-36(27-23-35)46-30-15-8-6-7-14-28-43(3)32-33-16-10-9-11-17-33/h9-13,16-27H,4-8,14-15,28-32H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394580
PNG
(CHEMBL2160217)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1cccc2ccccc12)Cc1ccccc1
Show InChI InChI=1S/C40H39NO3/c1-41(29-30-15-6-5-7-16-30)27-12-3-2-4-13-28-43-33-25-23-32(24-26-33)40-38(36-20-10-11-22-37(36)44-40)39(42)35-21-14-18-31-17-8-9-19-34(31)35/h5-11,14-26H,2-4,12-13,27-29H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394581
PNG
(CHEMBL2160218)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc2ccccc2c1)Cc1ccccc1
Show InChI InChI=1S/C40H39NO3/c1-41(29-30-14-6-5-7-15-30)26-12-3-2-4-13-27-43-35-24-22-32(23-25-35)40-38(36-18-10-11-19-37(36)44-40)39(42)34-21-20-31-16-8-9-17-33(31)28-34/h5-11,14-25,28H,2-4,12-13,26-27,29H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394582
PNG
(CHEMBL2160220)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1c2ccccc2cc2ccccc12)Cc1ccccc1
Show InChI InChI=1S/C44H41NO3/c1-45(31-32-16-6-5-7-17-32)28-14-3-2-4-15-29-47-36-26-24-33(25-27-36)44-42(39-22-12-13-23-40(39)48-44)43(46)41-37-20-10-8-18-34(37)30-35-19-9-11-21-38(35)41/h5-13,16-27,30H,2-4,14-15,28-29,31H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394577
PNG
(CHEMBL2160221)
Show SMILES CCN(CC)Cc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C41H48N2O3/c1-4-43(5-2)31-33-19-16-20-35(29-33)40(44)39-37-21-12-13-22-38(37)46-41(39)34-23-25-36(26-24-34)45-28-15-8-6-7-14-27-42(3)30-32-17-10-9-11-18-32/h9-13,16-26,29H,4-8,14-15,27-28,30-31H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394569
PNG
(CHEMBL2160222)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C41H48N2O3/c1-4-43(5-2)31-33-20-22-34(23-21-33)40(44)39-37-18-12-13-19-38(37)46-41(39)35-24-26-36(27-25-35)45-29-15-8-6-7-14-28-42(3)30-32-16-10-9-11-17-32/h9-13,16-27H,4-8,14-15,28-31H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50261233
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H37NO3/c1-37(27-28-15-7-5-8-16-28)25-13-3-2-4-14-26-39-31-23-21-30(22-24-31)36-34(32-19-11-12-20-33(32)40-36)35(38)29-17-9-6-10-18-29/h5-12,15-24H,2-4,13-14,25-27H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394582
PNG
(CHEMBL2160220)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1c2ccccc2cc2ccccc12)Cc1ccccc1
Show InChI InChI=1S/C44H41NO3/c1-45(31-32-16-6-5-7-17-32)28-14-3-2-4-15-29-47-36-26-24-33(25-27-36)44-42(39-22-12-13-23-40(39)48-44)43(46)41-37-20-10-8-18-34(37)30-35-19-9-11-21-38(35)41/h5-13,16-27,30H,2-4,14-15,28-29,31H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50355819
PNG
(CHEMBL1912059)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@@H]3CCSS3)c3CCCCc3nc2c1 |r|
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.230n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.253n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50355820
PNG
(CHEMBL1912058)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@H]3CCSS3)c3CCCCc3nc2c1 |r|
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.471n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10509
PNG
(5-(1,2-dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C26H37N3OS2/c30-25(15-7-2-10-20-16-19-31-32-20)27-17-8-1-9-18-28-26-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)26/h3,5,11,13,20H,1-2,4,6-10,12,14-19H2,(H,27,30)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.48n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |w:18.18|
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1.55n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221914
PNG
(2,5-bis{3-[ethyl(2-methoxybenzyl)amino]propylamino...)
Show SMILES CCN(CCCNc1cc(O)c(cc1O)N=CCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:15.15|
Show InChI InChI=1S/C32H44N4O4/c1-5-35(23-25-13-7-9-15-31(25)39-3)19-11-17-33-27-21-30(38)28(22-29(27)37)34-18-12-20-36(6-2)24-26-14-8-10-16-32(26)40-4/h7-10,13-17,21-22,34,37-38H,5-6,11-12,18-20,23-24H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221909
PNG
(2,5-bis{5-[ethyl(2-methoxybenzyl)amino]pentylamino...)
Show SMILES CCN(CCCCCNc1cc(O)c(cc1O)N=CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:17.17|
Show InChI InChI=1S/C36H52N4O4/c1-5-39(27-29-17-9-11-19-35(29)43-3)23-15-7-13-21-37-31-25-34(42)32(26-33(31)41)38-22-14-8-16-24-40(6-2)28-30-18-10-12-20-36(30)44-4/h9-12,17-21,25-26,38,41-42H,5-8,13-16,22-24,27-28H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 2.40n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50355818
PNG
(CHEMBL1912060)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCc3cccs3)c3CCCCc3nc2c1
Show InChI InChI=1S/C25H30ClN3OS/c26-18-12-13-21-23(17-18)29-22-10-3-2-9-20(22)25(21)28-15-6-14-27-24(30)11-4-1-7-19-8-5-16-31-19/h5,8,12-13,16-17H,1-4,6-7,9-11,14-15H2,(H,27,30)(H,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 2.66n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221918
PNG
(2,5-bis{6-[ethyl(2-methoxybenzyl)amino]hexylamino}...)
Show SMILES CCN(CCCCCCNc1c(O)c(Br)c(N=CCCCCCN(CC)Cc2ccccc2OC)c(O)c1Br)Cc1ccccc1OC |w:16.15|
Show InChI InChI=1S/C38H54Br2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-23,42,45-46H,5-10,15-18,24-28H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221908
PNG
(2,5-bis{6-[ethyl(2-methoxybenzyl)amino]hexylamino}...)
Show SMILES CCN(CCCCCCNc1c(O)c(Cl)c(N=CCCCCCN(CC)Cc2ccccc2OC)c(O)c1Cl)Cc1ccccc1OC |w:16.15|
Show InChI InChI=1S/C38H54Cl2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-23,42,45-46H,5-10,15-18,24-28H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10510
PNG
(5-(1,2-dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H39N3OS2/c31-26(16-8-3-11-21-17-20-32-33-21)28-18-9-1-2-10-19-29-27-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)27/h4,6,12,14,21H,1-3,5,7-11,13,15-20H2,(H,28,31)(H,29,30)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.24n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10508
PNG
(5-(1,2-dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C25H35N3OS2/c29-24(14-6-1-9-19-15-18-30-31-19)26-16-7-8-17-27-25-20-10-2-4-12-22(20)28-23-13-5-3-11-21(23)25/h2,4,10,12,19H,1,3,5-9,11,13-18H2,(H,26,29)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.04n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221926
PNG
(2,5-bis{6-[ethyl(2-methoxybenzyl)amino]hexylamino}...)
Show SMILES CCN(CCCCCCNc1c(O)c(F)c(N=CCCCCCN(CC)Cc2ccccc2OC)c(O)c1F)Cc1ccccc1OC |w:16.15|
Show InChI InChI=1S/C38H54F2N4O4/c1-5-43(27-29-19-11-13-21-31(29)47-3)25-17-9-7-15-23-41-35-33(39)38(46)36(34(40)37(35)45)42-24-16-8-10-18-26-44(6-2)28-30-20-12-14-22-32(30)48-4/h11-14,19-23,42,45-46H,5-10,15-18,24-28H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10507
PNG
(5-(1,2-dithiolan-3-yl)-N-[3-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C24H33N3OS2/c28-23(13-6-1-8-18-14-17-29-30-18)25-15-7-16-26-24-19-9-2-4-11-21(19)27-22-12-5-3-10-20(22)24/h2,4,9,11,18H,1,3,5-8,10,12-17H2,(H,25,28)(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.96n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221929
PNG
(2,5-bis{7-[ethyl(2-methoxybenzyl)amino]heptylamino...)
Show SMILES CCN(CCCCCCCNc1cc(O)c(cc1O)N=CCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:19.19|
Show InChI InChI=1S/C40H60N4O4/c1-5-43(31-33-21-13-15-23-39(33)47-3)27-19-11-7-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-8-12-20-28-44(6-2)32-34-22-14-16-24-40(34)48-4/h13-16,21-25,29-30,42,45-46H,5-12,17-20,26-28,31-32H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10511
PNG
(5-(1,2-dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H41N3OS2/c32-27(17-9-4-12-22-18-21-33-34-22)29-19-10-2-1-3-11-20-30-28-23-13-5-7-15-25(23)31-26-16-8-6-14-24(26)28/h5,7,13,15,22H,1-4,6,8-12,14,16-21H2,(H,29,32)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.58n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221922
PNG
(2,5-bis{6-[ethyl(2-methoxybenzyl)amino]hexylamino}...)
Show SMILES CCN(CCCCCCNc1c(C)c(O)c(N=CCCCCCN(CC)Cc2ccccc2OC)c(C)c1O)Cc1ccccc1OC |w:16.15|
Show InChI InChI=1S/C40H60N4O4/c1-7-43(29-33-21-13-15-23-35(33)47-5)27-19-11-9-17-25-41-37-31(3)40(46)38(32(4)39(37)45)42-26-18-10-12-20-28-44(8-2)30-34-22-14-16-24-36(34)48-6/h13-16,21-25,42,45-46H,7-12,17-20,26-30H2,1-6H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 9.5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

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

Patents

Article
PubMed
n/an/a 10.8n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

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

Patents

Article
PubMed
n/an/a 10.8n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10507
PNG
(5-(1,2-dithiolan-3-yl)-N-[3-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C24H33N3OS2/c28-23(13-6-1-8-18-14-17-29-30-18)25-15-7-16-26-24-19-9-2-4-11-21(19)27-22-12-5-3-10-20(22)24/h2,4,9,11,18H,1,3,5-8,10,12-17H2,(H,25,28)(H,26,27)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50355820
PNG
(CHEMBL1912058)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@H]3CCSS3)c3CCCCc3nc2c1 |r|
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12.1n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50355819
PNG
(CHEMBL1912059)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@@H]3CCSS3)c3CCCCc3nc2c1 |r|
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12.6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221905
PNG
(2,5-bis{6-[isopropyl(2-methoxybenzyl)amino]hexylam...)
Show SMILES COc1ccccc1CN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(Cc1ccccc1OC)C(C)C)C(C)C |w:25.26|
Show InChI InChI=1S/C40H60N4O4/c1-31(2)43(29-33-19-11-13-21-39(33)47-5)25-17-9-7-15-23-41-35-27-38(46)36(28-37(35)45)42-24-16-8-10-18-26-44(32(3)4)30-34-20-12-14-22-40(34)48-6/h11-14,19-23,27-28,31-32,42,45-46H,7-10,15-18,24-26,29-30H2,1-6H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221910
PNG
(2,5-bis{6-[ethyl(3-methoxybenzyl)amino]hexylamino}...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1cccc(OC)c1)Cc1cccc(OC)c1 |w:18.18|
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-17-15-19-33(25-31)45-3)23-13-9-7-11-21-39-35-27-38(44)36(28-37(35)43)40-22-12-8-10-14-24-42(6-2)30-32-18-16-20-34(26-32)46-4/h15-21,25-28,40,43-44H,5-14,22-24,29-30H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221921
PNG
(2,5-bis{4-[ethyl(2-methoxybenzyl)amino]butylamino}...)
Show SMILES CCN(CCCCNc1cc(O)c(cc1O)N=CCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:16.16|
Show InChI InChI=1S/C34H48N4O4/c1-5-37(25-27-15-7-9-17-33(27)41-3)21-13-11-19-35-29-23-32(40)30(24-31(29)39)36-20-12-14-22-38(6-2)26-28-16-8-10-18-34(28)42-4/h7-10,15-19,23-24,36,39-40H,5-6,11-14,20-22,25-26H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221932
PNG
(2,5-bis(6-{ethyl[2-(2-methoxyphenyl)ethyl]amino}he...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)CCc1ccccc1OC)CCc1ccccc1OC |w:18.18|
Show InChI InChI=1S/C40H60N4O4/c1-5-43(29-23-33-19-11-13-21-39(33)47-3)27-17-9-7-15-25-41-35-31-38(46)36(32-37(35)45)42-26-16-8-10-18-28-44(6-2)30-24-34-20-12-14-22-40(34)48-4/h11-14,19-22,25,31-32,42,45-46H,5-10,15-18,23-24,26-30H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10514
PNG
(CHEMBL191758 | N-(3-aminopropyl)-6-chloro-1,2,3,4-...)
Show SMILES NCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C16H20ClN3/c17-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)19-9-3-8-18/h6-7,10H,1-5,8-9,18H2,(H,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 21.5n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 225 total )  |  Next  |  Last  >>
Jump to: