Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 295.3 BDBM50450452

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

Found 4 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 (Rattus norvegicus (Rat))	BDBM50450452 (CHEMBL4167128) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1 Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1	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 rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...				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)	BDBM50450452 (CHEMBL4167128) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1 Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	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)	BDBM50450452 (CHEMBL4167128) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1 Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.51E+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 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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50450452 (CHEMBL4167128) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1 Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.94E+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 c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate...				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