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BDBM50018671 CHEMBL3291019

SMILES: Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12

InChI Key: InChIKey=ATRSFRGWPPYVGZ-UHFFFAOYSA-N

Data: 1 KI  16 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 17 hits for monomerid = 50018671   
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))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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1.21E+3n/an/an/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Reversible inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 350n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...


Eur J Med Chem 121: 864-879 (2016)


Article DOI: 10.1016/j.ejmech.2015.10.001
BindingDB Entry DOI: 10.7270/Q2B27X8T
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after ...


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver homogenate preincubated for 60 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 3.30E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver homogenate preincubated for 60 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 3.80E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver homogenate preincubated for 30 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 6.20E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 8.30E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver homogenate preincubated for 30 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 1.02E+4n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measure...


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 2.91E+4n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver homogenate


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 6.17E+4n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver homogenate


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 6.70E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...


Eur J Med Chem 121: 864-879 (2016)


Article DOI: 10.1016/j.ejmech.2015.10.001
BindingDB Entry DOI: 10.7270/Q2B27X8T
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 1.18E+4n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...


Eur J Med Chem 121: 864-879 (2016)


Article DOI: 10.1016/j.ejmech.2015.10.001
BindingDB Entry DOI: 10.7270/Q2B27X8T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...


Eur J Med Chem 121: 864-879 (2016)


Article DOI: 10.1016/j.ejmech.2015.10.001
BindingDB Entry DOI: 10.7270/Q2B27X8T
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 700n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A in rat liver homogenate preincubated for 240 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50018671
PNG
(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B in rat liver homogenate preincubated for 240 mins


Eur J Med Chem 80: 543-61 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.078
BindingDB Entry DOI: 10.7270/Q2BK1DWK
More data for this
Ligand-Target Pair