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BDBM50007796 CHEMBL3233827

SMILES: Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

InChI Key: InChIKey=VBNSMCGYKHALJS-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50007796   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50007796
PNG
(CHEMBL3233827)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H
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MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50007796
PNG
(CHEMBL3233827)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair