BDBM50035852 HI-6

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

InChI Key InChIKey=FJZDLOMCEPUCII-UHFFFAOYSA-P

Data  3 IC50  6 Kd

PDB links: 17 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50035852   

TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  9.30E+4nMAssay Description:Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constantMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  2.70E+4nMAssay Description:Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constantMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataIC50: 1.36E+6nMAssay Description:Inhibition of human acetylcholinesterase by Ellman's methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataIC50: 6.68E+5nMAssay Description:Inhibition of human AChE using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured every 5 mins for 20 mi...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  2.93E+4nMAssay Description:Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  2.34E+5nMAssay Description:Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 min...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataIC50: 6.36E+5nMAssay Description:Inhibition of human AChE assessed as decrease in enzyme activity incubated for 30 mins by Ellman's methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  6.03E+4nMAssay Description:Reactivation of VX-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute of Pharmacology and Toxicology

Curated by ChEMBL
LigandPNGBDBM50035852(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
Affinity DataKd:  1.50E+4nMAssay Description:Reactivation of VX-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins f...More data for this Ligand-Target Pair