Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 271.2 BDBM50167081

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

Found 2 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
Lanosterol synthase (Rattus norvegicus)	BDBM50167081 (CHEMBL3798144) Show SMILES Oc1cn(ccc1=O)-c1nc(cs1)-c1ccccn1 Show InChI InChI=1S/C13H9N3O2S/c17-11-4-6-16(7-12(11)18)13-15-10(8-19-13)9-3-1-2-5-14-9/h1-8,18H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by...				Bioorg Med Chem Lett 26: 2952-2956 (2016) Article DOI: 10.1016/j.bmcl.2016.03.095 BindingDB Entry DOI: 10.7270/Q2TM7D1B
					More data for this Ligand-Target Pair
Lanosterol synthase (Rattus norvegicus)	BDBM50167081 (CHEMBL3798144) Show SMILES Oc1cn(ccc1=O)-c1nc(cs1)-c1ccccn1 Show InChI InChI=1S/C13H9N3O2S/c17-11-4-6-16(7-12(11)18)13-15-10(8-19-13)9-3-1-2-5-14-9/h1-8,18H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate p...				Bioorg Med Chem Lett 26: 2952-2956 (2016) Article DOI: 10.1016/j.bmcl.2016.03.095 BindingDB Entry DOI: 10.7270/Q2TM7D1B
					More data for this Ligand-Target Pair