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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM50265253'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50265253
PNG
((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
1.33n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50265253
PNG
((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 56n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...


Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair