BDBM50035852 HI-6

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

InChI Key: InChIKey=FJZDLOMCEPUCII-UHFFFAOYSA-P

Data: 2 IC50  4 Kd

PDB links: 11 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 6 hits for monomerid = 50035852   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cholinesterases (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	9.30E+4	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmcl.2014.10.055 BindingDB Entry DOI: 10.7270/Q28G8N9V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmcl.2014.10.055 BindingDB Entry DOI: 10.7270/Q28G8N9V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	2.34E+5	n/a	n/a	n/a	n/a	n/a
Fourth Military Medical University Curated by ChEMBL					Assay Description Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 min...				Bioorg Med Chem 25: 4497-4505 (2017) BindingDB Entry DOI: 10.7270/Q2SJ1P2T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	6.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
Fourth Military Medical University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured every 5 mins for 20 mi...				Bioorg Med Chem 25: 4497-4505 (2017) BindingDB Entry DOI: 10.7270/Q2SJ1P2T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a
Fourth Military Medical University Curated by ChEMBL					Assay Description Reactivation of VX-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins f...				Bioorg Med Chem 25: 4497-4505 (2017) BindingDB Entry DOI: 10.7270/Q2SJ1P2T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases (Homo sapiens (Human))	BDBM50035852 (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 B.MOAD DrugBank antibodypedia GoogleScholar	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.36E+6	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmcl.2014.10.055 BindingDB Entry DOI: 10.7270/Q28G8N9V
					More data for this Ligand-Target Pair				3D Structure (crystal)