Affinity Data by PDB ID

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PDB code 3S68

Identical Ligands in BindingDB

Found 5 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
Catechol-O-methyltransferase (221/221 = 100%)^† (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone \|...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibition of Catechol O-methyltransferase activity in rat brain				J Med Chem 45: 685-95 (2002) Article DOI: 10.1021/jm0109964 BindingDB Entry DOI: 10.7270/Q2TT4Q84
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol-O-methyltransferase (221/221 = 100%)^† (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone \|...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
School of Medicine of University of Electronic Science and Technology of China Curated by ChEMBL					Assay Description Inhibition of rat COMT				Bioorg Med Chem 24: 1419-30 (2016) Article DOI: 10.1016/j.bmc.2016.02.030 BindingDB Entry DOI: 10.7270/Q22N5444
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol-O-methyltransferase (221/221 = 100%)^† (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone \|...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat liver				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol-O-methyltransferase (221/221 = 100%)^† (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone \|...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat brain				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol-O-methyltransferase (221/221 = 100%)^† (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone \|...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.27E+5	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibition of Catechol O-methyltransferase activity in rat liver				J Med Chem 45: 685-95 (2002) Article DOI: 10.1021/jm0109964 BindingDB Entry DOI: 10.7270/Q2TT4Q84
Department of Research & Development 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