Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 337.7 BDBM50450444

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)	BDBM50450444 (CHEMBL4174751) Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H9ClFNO3S/c16-12-8-13(11-2-1-7-18-14(11)15(12)19)22(20,21)10-5-3-9(17)4-6-10/h1-8,19H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Lieber Institute for Brain Development Curated by ChEMBL					Assay Description Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...				J Med Chem 61: 9647-9665 (2018) Article DOI: 10.1021/acs.jmedchem.8b01126 BindingDB Entry DOI: 10.7270/Q2N300H8
					More data for this Ligand-Target Pair
Lanosterol synthase (Rattus norvegicus)	BDBM50450444 (CHEMBL4174751) Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H9ClFNO3S/c16-12-8-13(11-2-1-7-18-14(11)15(12)19)22(20,21)10-5-3-9(17)4-6-10/h1-8,19H	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lieber Institute for Brain Development Curated by ChEMBL					Assay Description Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...				J Med Chem 61: 9647-9665 (2018) Article DOI: 10.1021/acs.jmedchem.8b01126 BindingDB Entry DOI: 10.7270/Q2N300H8
					More data for this Ligand-Target Pair