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BDBM50389382 CHEMBL2064465

SMILES: CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1

InChI Key: InChIKey=VHCMEFWOVWZTPM-UHFFFAOYSA-N

Data: 2 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50389382   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases


(Homo sapiens (Human))
BDBM50389382
PNG
(CHEMBL2064465)
Show SMILES CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C30H45N5O/c1-2-34(24-10-4-3-5-11-24)18-16-29(36)35-22-20-33(21-23-35)19-17-31-30-25-12-6-8-14-27(25)32-28-15-9-7-13-26(28)30/h6,8,12,14,24H,2-5,7,9-11,13,15-23H2,1H3,(H,31,32)
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PC sid
UniChem
Article
PubMed
1.35n/an/an/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated fo...


Eur J Med Chem 55: 23-31 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.051
BindingDB Entry DOI: 10.7270/Q2HH6M4Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50389382
PNG
(CHEMBL2064465)
Show SMILES CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C30H45N5O/c1-2-34(24-10-4-3-5-11-24)18-16-29(36)35-22-20-33(21-23-35)19-17-31-30-25-12-6-8-14-27(25)32-28-15-9-7-13-26(28)30/h6,8,12,14,24H,2-5,7,9-11,13,15-23H2,1H3,(H,31,32)
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Article
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3.73n/an/an/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate prein...


Eur J Med Chem 55: 23-31 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.051
BindingDB Entry DOI: 10.7270/Q2HH6M4Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50389382
PNG
(CHEMBL2064465)
Show SMILES CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C30H45N5O/c1-2-34(24-10-4-3-5-11-24)18-16-29(36)35-22-20-33(21-23-35)19-17-31-30-25-12-6-8-14-27(25)32-28-15-9-7-13-26(28)30/h6,8,12,14,24H,2-5,7,9-11,13,15-23H2,1H3,(H,31,32)
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PubMed
n/an/a 4.97n/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine substrate preincubated for 5 mins before substrate addition by Ellman's method


Eur J Med Chem 55: 23-31 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.051
BindingDB Entry DOI: 10.7270/Q2HH6M4Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50389382
PNG
(CHEMBL2064465)
Show SMILES CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C30H45N5O/c1-2-34(24-10-4-3-5-11-24)18-16-29(36)35-22-20-33(21-23-35)19-17-31-30-25-12-6-8-14-27(25)32-28-15-9-7-13-26(28)30/h6,8,12,14,24H,2-5,7,9-11,13,15-23H2,1H3,(H,31,32)
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n/an/a 41.2n/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method


Eur J Med Chem 55: 23-31 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.051
BindingDB Entry DOI: 10.7270/Q2HH6M4Z
More data for this
Ligand-Target Pair