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BDBM50111785 CHEMBL3605370

SMILES: COc1ccc2n(CCCCCCCCCn3c4CCN(C)Cc4c4cc(OC)ccc34)c3CCN(C)Cc3c2c1

InChI Key: InChIKey=AFKWASGTPCMWFX-CGJGWCQRSA-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 = 50111785   
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))
BDBM50111785
PNG
(CHEMBL3605370)
Show SMILES COc1ccc2n(CCCCCCCCCn3c4CCN(C)Cc4c4cc(OC)ccc34)c3CCN(C)Cc3c2c1
Show InChI InChI=1S/C27H38N4O8/c28-14-20-23(34)24(35)26(38-20)39-21(15-30-9-6-17(7-10-30)12-16-4-2-1-3-5-16)19-13-18(32)25(37-19)31-11-8-22(33)29-27(31)36/h1-5,8,11,17-21,23-26,32,34-35H,6-7,9-10,12-15,28H2,(H,29,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.30E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50111785
PNG
(CHEMBL3605370)
Show SMILES COc1ccc2n(CCCCCCCCCn3c4CCN(C)Cc4c4cc(OC)ccc34)c3CCN(C)Cc3c2c1
Show InChI InChI=1S/C27H38N4O8/c28-14-20-23(34)24(35)26(38-20)39-21(15-30-9-6-17(7-10-30)12-16-4-2-1-3-5-16)19-13-18(32)25(37-19)31-11-8-22(33)29-27(31)36/h1-5,8,11,17-21,23-26,32,34-35H,6-7,9-10,12-15,28H2,(H,29,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 44n/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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50111785
PNG
(CHEMBL3605370)
Show SMILES COc1ccc2n(CCCCCCCCCn3c4CCN(C)Cc4c4cc(OC)ccc34)c3CCN(C)Cc3c2c1
Show InChI InChI=1S/C27H38N4O8/c28-14-20-23(34)24(35)26(38-20)39-21(15-30-9-6-17(7-10-30)12-16-4-2-1-3-5-16)19-13-18(32)25(37-19)31-11-8-22(33)29-27(31)36/h1-5,8,11,17-21,23-26,32,34-35H,6-7,9-10,12-15,28H2,(H,29,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.40n/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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50111785
PNG
(CHEMBL3605370)
Show SMILES COc1ccc2n(CCCCCCCCCn3c4CCN(C)Cc4c4cc(OC)ccc34)c3CCN(C)Cc3c2c1
Show InChI InChI=1S/C27H38N4O8/c28-14-20-23(34)24(35)26(38-20)39-21(15-30-9-6-17(7-10-30)12-16-4-2-1-3-5-16)19-13-18(32)25(37-19)31-11-8-22(33)29-27(31)36/h1-5,8,11,17-21,23-26,32,34-35H,6-7,9-10,12-15,28H2,(H,29,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 9.80E+3n/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