Found 7 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10512
(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
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin) |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50006626
(CHEMBL3235502)Show SMILES O=C(CCCOc1cccc2[nH]c3ccccc3c12)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H34N4O2/c37-30(18-8-21-38-29-17-7-16-28-31(29)22-10-1-4-13-25(22)36-28)33-19-9-20-34-32-23-11-2-5-14-26(23)35-27-15-6-3-12-24(27)32/h1-2,4-5,7,10-11,13-14,16-17,36H,3,6,8-9,12,15,18-21H2,(H,33,37)(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin) |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50006627
(CHEMBL3235503)Show SMILES C(CSSCCNc1c2CCCCc2nc2ccccc12)Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C30H34N4S2/c1-5-13-25-21(9-1)29(22-10-2-6-14-26(22)33-25)31-17-19-35-36-20-18-32-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)30/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-20H2,(H,31,33)(H,32,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin) |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50396118
(CHEMBL2171309)Show SMILES COc1cc(\C=C\C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C29H35N3O3/c1-35-27-20-21(14-16-26(27)33)15-17-28(34)30-18-8-2-3-9-19-31-29-22-10-4-6-12-24(22)32-25-13-7-5-11-23(25)29/h4,6,10,12,14-17,20,33H,2-3,5,7-9,11,13,18-19H2,1H3,(H,30,34)(H,31,32)/b17-15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin) |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50006626
(CHEMBL3235502)Show SMILES O=C(CCCOc1cccc2[nH]c3ccccc3c12)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H34N4O2/c37-30(18-8-21-38-29-17-7-16-28-31(29)22-10-1-4-13-25(22)36-28)33-19-9-20-34-32-23-11-2-5-14-26(23)35-27-15-6-3-12-24(27)32/h1-2,4-5,7,10-11,13-14,16-17,36H,3,6,8-9,12,15,18-21H2,(H,33,37)(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin) assessed as inhibition of ROS production |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM50006627
(CHEMBL3235503)Show SMILES C(CSSCCNc1c2CCCCc2nc2ccccc12)Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C30H34N4S2/c1-5-13-25-21(9-1)29(22-10-2-6-14-26(22)33-25)31-17-19-35-36-20-18-32-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)30/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-20H2,(H,31,33)(H,32,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.42E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of amyloid beta (unknown origin) aggregation |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10512
(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
Similars
| Article
PubMed
| n/a | n/a | 4.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description
Inhibition of AChE (unknown origin)-mediated amyloid beta aggregation |
J Med Chem 57: 2821-31 (2014)
Article DOI: 10.1021/jm400970m
BindingDB Entry DOI: 10.7270/Q2PK0HPV |
More data for this
Ligand-Target Pair | |
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