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BDBM50035852 HI-6

SMILES: NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1

InChI Key: InChIKey=FJZDLOMCEPUCII-UHFFFAOYSA-P

Data: 1 IC50  2 Kd

PDB links: 7 PDB IDs match this monomer.

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 3 hits for monomerid = 50035852   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035852
PNG
(HI-6)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1
Show InChI InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
PDB
MMDB

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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 9.30E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035852
PNG
(HI-6)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1
Show InChI InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
PDB
MMDB

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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 1.36E+6n/an/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase by Ellman's method


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035852
PNG
(HI-6)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1
Show InChI InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 2.70E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)