Affinity Data by PDB ID

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PDB code 2GYU

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Acetylcholinesterase (481/543 = 89%)^† (Homo sapiens (human))	BDBM50035852 (HI-6) Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL 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)
Institute of Pharmacology and Toxicology Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (481/543 = 89%)^† (Homo sapiens (human))	BDBM50035852 (HI-6) Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL 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)
Institute of Pharmacology and Toxicology Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (481/543 = 89%)^† (Homo sapiens (human))	BDBM50035852 (HI-6) Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL 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)
Institute of Pharmacology and Toxicology Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

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_* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output