Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 179.2 BDBM50019333Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019333 (CHEMBL3289432) Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1 Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Lanosterol synthase (Rattus norvegicus)	BDBM50019333 (CHEMBL3289432) Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1 Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PK0KS1
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019333 (CHEMBL3289432) Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1 Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair