Found 3 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)) | BDBM50378567
(CHEMBL1794936)Show SMILES COc1ccc2CN(CCCCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33| Show InChI InChI=1S/C31H38N2O6S/c1-38-25-13-12-22-21-32(19-16-31-15-14-23(34)20-27(31)39-29(25)28(22)31)17-8-4-2-3-5-9-18-33-30(35)24-10-6-7-11-26(24)40(33,36)37/h6-7,10-15,23,27,34H,2-5,8-9,16-21H2,1H3/t23-,27-,31-/m0/s1 | 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 | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Cristallografia
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE |
J Med Chem 53: 745-51 (2010)
Article DOI: 10.1021/jm901296p
BindingDB Entry DOI: 10.7270/Q2028SHK |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50303761
(((4aS,6R,8aS)-4a,5,9,10,11,12-hexahydro-3-methoxy-...)Show SMILES COc1ccc2CN(CCCN3CCCCC3)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:21| Show InChI InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Cristallografia
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE |
J Med Chem 53: 745-51 (2010)
Article DOI: 10.1021/jm901296p
BindingDB Entry DOI: 10.7270/Q2028SHK |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Cristallografia
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant AChE |
J Med Chem 53: 745-51 (2010)
Article DOI: 10.1021/jm901296p
BindingDB Entry DOI: 10.7270/Q2028SHK |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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