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BDBM36552 Prochelators, 2

SMILES: CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12

InChI Key: InChIKey=JWUFDSSCTMPGLI-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 36552   
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


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/an/an/an/a7.437



The Weizmann Institute of Science



Assay Description
Inhibition of AChE and BChE activity in rat brain homogenates using Ellman's method.


ACS Chem Biol 5: 603-10 (2010)


Article DOI: 10.1021/cb900264w
BindingDB Entry DOI: 10.7270/Q2959FX1
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.49E+4n/an/an/an/a7.437



The Weizmann Institute of Science



Assay Description
Inhibition of AChE and BChE activity in rat brain homogenates using Ellman's method.


ACS Chem Biol 5: 603-10 (2010)


Article DOI: 10.1021/cb900264w
BindingDB Entry DOI: 10.7270/Q2959FX1
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70n/an/an/an/a7.437



The Weizmann Institute of Science



Assay Description
Inhibition of MAO activity in rat brain homogenates.


ACS Chem Biol 5: 603-10 (2010)


Article DOI: 10.1021/cb900264w
BindingDB Entry DOI: 10.7270/Q2959FX1
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



Laboratorio de Qu�mica M�dica, (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins


J Med Chem 57: 10455-63 (2014)


Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70n/an/an/an/an/an/a



Laboratorio de Qu�mica M�dica, (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of rat MAO-A


J Med Chem 57: 10455-63 (2014)


Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



Laboratorio de Qu�mica M�dica, (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of rat MAO-B


J Med Chem 57: 10455-63 (2014)


Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Laboratorio de Qu�mica M�dica, (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins


J Med Chem 57: 10455-63 (2014)


Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM36552
PNG
(Prochelators, 2)
Show SMILES CN(CC#C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90E+3n/an/an/an/a7.437



The Weizmann Institute of Science



Assay Description
Inhibition of MAO activity in rat brain homogenates.


ACS Chem Biol 5: 603-10 (2010)


Article DOI: 10.1021/cb900264w
BindingDB Entry DOI: 10.7270/Q2959FX1
More data for this
Ligand-Target Pair