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BDBM50357943 CHEMBL1916768

SMILES: Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1

InChI Key: InChIKey=VRGOOLXPHWCIIA-UHFFFAOYSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50357943   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
621n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 74n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.57E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine as substrate by Ellman's assay


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 610n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman'...


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
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 4.55E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate by Ellman's assay


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair