Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 308.7 BDBM50529576

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)	BDBM50529576 (CHEMBL4531460) Show SMILES Oc1cn2CCN(Cc3c(F)cccc3Cl)Cc2cc1=O Show InChI InChI=1S/C15H14ClFN2O2/c16-12-2-1-3-13(17)11(12)8-18-4-5-19-9-15(21)14(20)6-10(19)7-18/h1-3,6,9,21H,4-5,7-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Lieber Institute for Brain Development Curated by ChEMBL					Assay Description Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate ...				ACS Med Chem Lett 10: 1573-1578 (2019) Article DOI: 10.1021/acsmedchemlett.9b00345 BindingDB Entry DOI: 10.7270/Q2HD8047
					More data for this Ligand-Target Pair
Lanosterol synthase (Rattus norvegicus)	BDBM50529576 (CHEMBL4531460) Show SMILES Oc1cn2CCN(Cc3c(F)cccc3Cl)Cc2cc1=O Show InChI InChI=1S/C15H14ClFN2O2/c16-12-2-1-3-13(17)11(12)8-18-4-5-19-9-15(21)14(20)6-10(19)7-18/h1-3,6,9,21H,4-5,7-8H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	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
Lieber Institute for Brain Development Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal His6-tagged S-COMT expressed in 293-6E cells using 7,8-dihydroxy-4-methylcoumarin as substrate and SAM as ...				ACS Med Chem Lett 10: 1573-1578 (2019) Article DOI: 10.1021/acsmedchemlett.9b00345 BindingDB Entry DOI: 10.7270/Q2HD8047
					More data for this Ligand-Target Pair