SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 305.2
BDBM50108879

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

Found 14 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	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.47	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
University of Porto Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
University of Porto Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	12.8	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibition of Catechol O-methyltransferase activity in rat brain				J Med Chem 45: 685-95 (2002) BindingDB Entry DOI: 10.7270/Q2TT4Q84
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
University of Porto Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127188 BindingDB Entry DOI: 10.7270/Q24Q7ZKZ
North-West University Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Rattus norvegicus)	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	386	n/a	n/a	n/a	n/a	n/a	n/a
Caprotec Bioanalytics GmbH Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ...				J Med Chem 59: 4664-75 (2016) Article DOI: 10.1021/acs.jmedchem.5b01970 BindingDB Entry DOI: 10.7270/Q2WD42HW
Caprotec Bioanalytics GmbH Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat liver				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO (Homo sapiens (Human))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-binding cassette sub-family C member 4 (Homo sapiens (Human))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat brain				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 3 (Homo sapiens (Human))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.32E+6	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibition of Catechol O-methyltransferase activity in rat liver				J Med Chem 45: 685-95 (2002) BindingDB Entry DOI: 10.7270/Q2TT4Q84
Department of Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair