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BDBM50079508 CHEMBL3417300

SMILES: Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12

InChI Key: InChIKey=QXXGDBDNPIPTRF-UHFFFAOYSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50079508   
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))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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34n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE by Lineweaver-Burk plot analysis


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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n/an/a 34n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180...


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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n/an/a 1.51E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A using p-tyramine as substrate assessed as H2O2 production by amplex red assay


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs b...


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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n/an/a 113n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 se...


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
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n/an/a 81n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to ...


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50079508
PNG
(CHEMBL3417300)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCN3CCN(CCCNc4c5CCCCc5nc5ccccc45)CC3)ccc12
Show InChI InChI=1S/C33H40N4O3/c1-23-24(2)33(38)40-31-22-25(12-13-26(23)31)39-21-20-37-18-16-36(17-19-37)15-7-14-34-32-27-8-3-5-10-29(27)35-30-11-6-4-9-28(30)32/h3,5,8,10,12-13,22H,4,6-7,9,11,14-21H2,1-2H3,(H,34,35)
PDB

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n/an/a 240n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B using p-tyramine as substrate assessed as H2O2 production by amplex red assay


Eur J Med Chem 95: 153-65 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.040
BindingDB Entry DOI: 10.7270/Q20R9R4H
More data for this
Ligand-Target Pair