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BDBM50111781 CHEMBL3605366

SMILES: CN1CCc2c(C1)c1ccccc1n2CCCCCCn1c2CCN(C)Cc2c2ccccc12

InChI Key: InChIKey=UXNOWLDFIQZJQY-YBKIVMFTSA-N

Data: 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 4 hits for monomerid = 50111781   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50111781
PNG
(CHEMBL3605366)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C20H34N4O8/c1-2-3-4-6-22-10-14(32-19-17(28)16(27)13(9-21)31-19)12-8-11(25)18(30-12)24-7-5-15(26)23-20(24)29/h5,7,11-14,16-19,22,25,27-28H,2-4,6,8-10,21H2,1H3,(H,23,26,29)/t11-,12+,13-,14+,16-,17-,18-,19+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



University of Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 58: 6710-5 (2015)


BindingDB Entry DOI: 10.7270/Q2QZ2CRZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50111781
PNG
(CHEMBL3605366)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C20H34N4O8/c1-2-3-4-6-22-10-14(32-19-17(28)16(27)13(9-21)31-19)12-8-11(25)18(30-12)24-7-5-15(26)23-20(24)29/h5,7,11-14,16-19,22,25,27-28H,2-4,6,8-10,21H2,1H3,(H,23,26,29)/t11-,12+,13-,14+,16-,17-,18-,19+/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 77n/an/an/an/an/an/a



University of Jena

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay


J Med Chem 58: 6710-5 (2015)


BindingDB Entry DOI: 10.7270/Q2QZ2CRZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50111781
PNG
(CHEMBL3605366)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C20H34N4O8/c1-2-3-4-6-22-10-14(32-19-17(28)16(27)13(9-21)31-19)12-8-11(25)18(30-12)24-7-5-15(26)23-20(24)29/h5,7,11-14,16-19,22,25,27-28H,2-4,6,8-10,21H2,1H3,(H,23,26,29)/t11-,12+,13-,14+,16-,17-,18-,19+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 80n/an/an/an/an/an/a



University of Jena

Curated by ChEMBL


Assay Description
Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay


J Med Chem 58: 6710-5 (2015)


BindingDB Entry DOI: 10.7270/Q2QZ2CRZ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50111781
PNG
(CHEMBL3605366)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C20H34N4O8/c1-2-3-4-6-22-10-14(32-19-17(28)16(27)13(9-21)31-19)12-8-11(25)18(30-12)24-7-5-15(26)23-20(24)29/h5,7,11-14,16-19,22,25,27-28H,2-4,6,8-10,21H2,1H3,(H,23,26,29)/t11-,12+,13-,14+,16-,17-,18-,19+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 320n/an/an/an/an/an/a



University of Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB


J Med Chem 58: 6710-5 (2015)


BindingDB Entry DOI: 10.7270/Q2QZ2CRZ
More data for this
Ligand-Target Pair