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BDBM50317074 CHEMBL1087194::ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate

SMILES: CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C

InChI Key: InChIKey=XGQUEKANWWMGAJ-UHFFFAOYSA-N

Data: 1 KI  7 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 = 50317074   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
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24n/an/an/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown orign) by Lineweaver-Burke plot


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BuChE


Bioorg Med Chem Lett 20: 2950-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.010
BindingDB Entry DOI: 10.7270/Q2TH8MVX
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
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n/an/a 780n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem Lett 20: 2950-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.010
BindingDB Entry DOI: 10.7270/Q2TH8MVX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a 60n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 1.20E+4n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
PDB
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n/an/a 780n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
PDB
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Reactome pathway
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UniChem
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n/an/a 60n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


Bioorg Med Chem Lett 20: 2950-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.010
BindingDB Entry DOI: 10.7270/Q2TH8MVX
More data for this
Ligand-Target Pair