new BindingDB logo
myBDB logout

BDBM50111784 CHEMBL3605369

SMILES: CN1CCc2c(C1)c1ccccc1n2CCCCCCCCCn1c2CCN(C)Cc2c2ccccc12

InChI Key: InChIKey=JTPXGOHMZJZWRP-WBSGOERWSA-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 = 50111784   
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))
BDBM50111784
PNG
(CHEMBL3605369)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C29H36N4O8/c1-32(15-17-7-9-19(10-8-17)18-5-3-2-4-6-18)16-23(41-28-26(37)25(36)22(14-30)40-28)21-13-20(34)27(39-21)33-12-11-24(35)31-29(33)38/h2-12,20-23,25-28,34,36-37H,13-16,30H2,1H3,(H,31,35,38)/t20-,21+,22-,23+,25-,26-,27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.50E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50111784
PNG
(CHEMBL3605369)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C29H36N4O8/c1-32(15-17-7-9-19(10-8-17)18-5-3-2-4-6-18)16-23(41-28-26(37)25(36)22(14-30)40-28)21-13-20(34)27(39-21)33-12-11-24(35)31-29(33)38/h2-12,20-23,25-28,34,36-37H,13-16,30H2,1H3,(H,31,35,38)/t20-,21+,22-,23+,25-,26-,27-,28+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 52n/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))
BDBM50111784
PNG
(CHEMBL3605369)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C29H36N4O8/c1-32(15-17-7-9-19(10-8-17)18-5-3-2-4-6-18)16-23(41-28-26(37)25(36)22(14-30)40-28)21-13-20(34)27(39-21)33-12-11-24(35)31-29(33)38/h2-12,20-23,25-28,34,36-37H,13-16,30H2,1H3,(H,31,35,38)/t20-,21+,22-,23+,25-,26-,27-,28+/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 17n/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))
BDBM50111784
PNG
(CHEMBL3605369)
Show SMILES CN1CCc2c(C1)c1ccccc1n2CCCCCCCCCn1c2CCN(C)Cc2c2ccccc12
Show InChI InChI=1S/C29H36N4O8/c1-32(15-17-7-9-19(10-8-17)18-5-3-2-4-6-18)16-23(41-28-26(37)25(36)22(14-30)40-28)21-13-20(34)27(39-21)33-12-11-24(35)31-29(33)38/h2-12,20-23,25-28,34,36-37H,13-16,30H2,1H3,(H,31,35,38)/t20-,21+,22-,23+,25-,26-,27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.90E+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