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PubMed code 31901380

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539575
PNG
(CHEMBL4643381)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C28H29N5O5/c34-27-20-32(29-18-23-10-11-26(38-23)24-8-4-5-9-25(24)33(36)37)28(35)31(27)17-14-21-12-15-30(16-13-21)19-22-6-2-1-3-7-22/h1-11,18,21H,12-17,19-20H2/b29-18+
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n/an/a 34n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539573
PNG
(CHEMBL4636043)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C28H29N5O5/c34-27-20-32(29-18-25-10-11-26(38-25)23-6-8-24(9-7-23)33(36)37)28(35)31(27)17-14-21-12-15-30(16-13-21)19-22-4-2-1-3-5-22/h1-11,18,21H,12-17,19-20H2/b29-18+
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n/an/a 46n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539577
PNG
(CHEMBL4633378)
Show SMILES COc1cccc(c1)-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C29H32N4O4/c1-36-25-9-5-8-24(18-25)27-11-10-26(37-27)19-30-33-21-28(34)32(29(33)35)17-14-22-12-15-31(16-13-22)20-23-6-3-2-4-7-23/h2-11,18-19,22H,12-17,20-21H2,1H3/b30-19+
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n/an/a 47n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539578
PNG
(CHEMBL4641865)
Show SMILES COc1ccccc1-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C29H32N4O4/c1-36-26-10-6-5-9-25(26)27-12-11-24(37-27)19-30-33-21-28(34)32(29(33)35)18-15-22-13-16-31(17-14-22)20-23-7-3-2-4-8-23/h2-12,19,22H,13-18,20-21H2,1H3/b30-19+
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n/an/a 90n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539576
PNG
(CHEMBL4639168)
Show SMILES COc1ccc(cc1)-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C29H32N4O4/c1-36-25-9-7-24(8-10-25)27-12-11-26(37-27)19-30-33-21-28(34)32(29(33)35)18-15-22-13-16-31(17-14-22)20-23-5-3-2-4-6-23/h2-12,19,22H,13-18,20-21H2,1H3/b30-19+
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n/an/a 108n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539572
PNG
(CHEMBL4640750)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)N(CCN3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C27H28N6O5/c34-26-20-32(28-18-24-10-11-25(38-24)22-6-8-23(9-7-22)33(36)37)27(35)31(26)17-16-29-12-14-30(15-13-29)19-21-4-2-1-3-5-21/h1-11,18H,12-17,19-20H2/b28-18+
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n/an/a 201n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50539574
PNG
(CHEMBL4632477)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C28H29N5O5/c34-27-20-32(29-18-25-9-10-26(38-25)23-7-4-8-24(17-23)33(36)37)28(35)31(27)16-13-21-11-14-30(15-12-21)19-22-5-2-1-3-6-22/h1-10,17-18,21H,11-16,19-20H2/b29-18+
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n/an/a 290n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50539575
PNG
(CHEMBL4643381)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
Show InChI InChI=1S/C28H29N5O5/c34-27-20-32(29-18-23-10-11-26(38-23)24-8-4-5-9-25(24)33(36)37)28(35)31(27)17-14-21-12-15-30(16-13-21)19-22-6-2-1-3-7-22/h1-11,18,21H,12-17,19-20H2/b29-18+
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n/an/a 4.47E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126888
BindingDB Entry DOI: 10.7270/Q2X92FT0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%