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PDB code 4TPK

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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
Cholinesterases

  (602/602 = 100%)
(Homo sapiens (Human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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Article
PubMed
2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (602/602 = 100%)
(Homo sapiens (Human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (602/602 = 100%)
(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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PubMed
n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (602/602 = 100%)
(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human BuChe


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (602/602 = 100%)
(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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PC cid
PC sid
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Article
PubMed
n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method


Bioorg Med Chem 23: 4442-52 (2015)


Article DOI: 10.1016/j.bmc.2015.06.010
BindingDB Entry DOI: 10.7270/Q2W097PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output