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BDBM50244245 CHEMBL4082785

SMILES: CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1

InChI Key: InChIKey=NJJAMEFAQAHPGC-UHFFFAOYSA-N

Data: 1 KI  7 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 8 hits for monomerid = 50244245   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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1.00E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Tested for binding affinity against human NK-1 receptor


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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n/an/a 8.20E+3n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's m...


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins b...


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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UniChem
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n/an/a 1.19E+4n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ell...


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
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n/an/a 7.94E+3n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's m...


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.26E+4n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ell...


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCN2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H46N4O2/c1-4-35(5-2)32(37)27-16-19-30-29(25-27)33-31(24-26-14-17-28(18-15-26)38-6-3)36(30)23-13-8-7-10-20-34-21-11-9-12-22-34/h14-19,25H,4-13,20-24H2,1-3H3
PDB

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n/an/a 1.26E+3n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair