Compile Data Set for Download or QSAR

Found 145 hits of ic50 for UniProtKB: P22734   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534432 (CHEMBL4463709) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](=O)-[#8]-[#6]-[#6] Show InChI InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.840	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.910	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.912	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50450448 (CHEMBL4176008) Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1 Show InChI InChI=1S/C14H14ClNO3S/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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50450450 (CHEMBL4172614) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1 Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2	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
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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50450447 (CHEMBL4171117) Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H	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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534437 (CHEMBL4437043) Show SMILES CCOC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C11H11NO6/c1-2-18-10(14)4-3-7-5-8(12(16)17)11(15)9(13)6-7/h3-6,13,15H,2H2,1H3/b4-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534438 (CHEMBL4447349) Show SMILES Oc1cc(\C=C\C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C16H13NO6/c18-14-9-12(8-13(16(14)20)17(21)22)6-7-15(19)23-10-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534438 (CHEMBL4447349) Show SMILES Oc1cc(\C=C\C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C16H13NO6/c18-14-9-12(8-13(16(14)20)17(21)22)6-7-15(19)23-10-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.20	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108877 ((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
School of Medicine of University of Electronic Science and Technology of China Curated by ChEMBL					Assay Description Inhibition of rat COMT				Bioorg Med Chem 24: 1419-30 (2016) Article DOI: 10.1016/j.bmc.2016.02.030 BindingDB Entry DOI: 10.7270/Q22N5444
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017865 (2,5-Bis-(3,4-dihydroxy-5-nitro-benzylidene)-cyclop...) Show SMILES Oc1cc(\C=C2/CC\C(=C/c3cc(O)c(O)c(c3)[N+]([O-])=O)C2=O)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C19H14N2O9/c22-15-7-9(5-13(18(15)25)20(27)28)3-11-1-2-12(17(11)24)4-10-6-14(21(29)30)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534433 (CHEMBL4448310) Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H13N3O5/c18-9-13(17(23)19-10-11-4-2-1-3-5-11)6-12-7-14(20(24)25)16(22)15(21)8-12/h1-8,21-22H,10H2,(H,19,23)/b13-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	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
					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 CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+	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
					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 CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108878 (1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...) Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1 Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.70	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
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534435 (CHEMBL4543735) Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C18H14N2O6/c19-11-14(18(23)26-7-6-12-4-2-1-3-5-12)8-13-9-15(20(24)25)17(22)16(21)10-13/h1-5,8-10,21-22H,6-7H2/b14-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534435 (CHEMBL4543735) Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C18H14N2O6/c19-11-14(18(23)26-7-6-12-4-2-1-3-5-12)8-13-9-15(20(24)25)17(22)16(21)10-13/h1-5,8-10,21-22H,6-7H2/b14-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534434 (CHEMBL4444830) Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H12N2O6/c18-9-13(17(22)25-10-11-4-2-1-3-5-11)6-12-7-14(19(23)24)16(21)15(20)8-12/h1-8,20-21H,10H2/b13-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534434 (CHEMBL4444830) Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H12N2O6/c18-9-13(17(22)25-10-11-4-2-1-3-5-11)6-12-7-14(19(23)24)16(21)15(20)8-12/h1-8,20-21H,10H2/b13-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50479610 (CHEMBL481644) Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017845 (3-(3,4-Dihydroxy-5-nitro-phenyl)-1-(3,4,5-trimetho...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C18H17NO8/c1-25-15-8-11(9-16(26-2)18(15)27-3)13(20)5-4-10-6-12(19(23)24)17(22)14(21)7-10/h4-9,21-22H,1-3H3/b5-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50479610 (CHEMBL481644) Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534436 (CHEMBL4437795) Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCc2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C18H15N3O5/c19-11-14(18(24)20-7-6-12-4-2-1-3-5-12)8-13-9-15(21(25)26)17(23)16(22)10-13/h1-5,8-10,22-23H,6-7H2,(H,20,24)/b14-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.60	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50479631 (CHEMBL137555) Show SMILES OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017857 (3-(3,4-Dihydroxy-5-nitro-phenyl)-1-phenyl-propenon...) Show SMILES Oc1cc(\C=C\C(=O)c2ccccc2)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C15H11NO5/c17-13(11-4-2-1-3-5-11)7-6-10-8-12(16(20)21)15(19)14(18)9-10/h1-9,18-19H/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84475 (Bi-substrate Inhibitor, 1a) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50167083 (CHEMBL3800482) Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C16H10F3N3O2/c17-16(18,19)14-3-1-2-11(21-14)10-4-6-20-15(8-10)22-7-5-12(23)13(24)9-22/h1-9,24H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...				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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534437 (CHEMBL4437043) Show SMILES CCOC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C11H11NO6/c1-2-18-10(14)4-3-7-5-8(12(16)17)11(15)9(13)6-7/h3-6,13,15H,2H2,1H3/b4-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017846 (3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...) Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017852 (4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en...) Show SMILES CC(=O)C(C)=Cc1cc(O)c(O)c(c1)[N+]([O-])=O |w:5.5| Show InChI InChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017846 (3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...) Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50108879 ((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...) Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50479631 (CHEMBL137555) Show SMILES OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534432 (CHEMBL4463709) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](=O)-[#8]-[#6]-[#6] Show InChI InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	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
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50167086 (CHEMBL3798212) Show SMILES CC(C)(C)c1nc(cs1)-c1ccnc(c1)-n1ccc(=O)c(O)c1 Show InChI InChI=1S/C17H17N3O2S/c1-17(2,3)16-19-12(10-23-16)11-4-6-18-15(8-11)20-7-5-13(21)14(22)9-20/h4-10,22H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...				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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50167074 (CHEMBL3799913) Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccccc1 Show InChI InChI=1S/C16H12N2O2/c19-14-7-9-18(11-15(14)20)16-10-13(6-8-17-16)12-4-2-1-3-5-12/h1-11,20H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...				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
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50086213 (CHEMBL3425734) Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...				ACS Med Chem Lett 6: 318-23 (2015) Article DOI: 10.1021/ml500502d BindingDB Entry DOI: 10.7270/Q2K35WDZ
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017844 (1-(3,4-Dihydroxy-5-nitro-phenyl)-ethanone | CHEMBL...) Show SMILES CC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017848 (3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-...) Show SMILES [#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#6])=O Show InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017861 (2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimet...) Show SMILES CN(C)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C12H11N3O5/c1-14(2)12(18)8(6-13)3-7-4-9(15(19)20)11(17)10(16)5-7/h3-5,16-17H,1-2H3/b8-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50086210 (CHEMBL3425739) Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...				ACS Med Chem Lett 6: 318-23 (2015) Article DOI: 10.1021/ml500502d BindingDB Entry DOI: 10.7270/Q2K35WDZ
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50086214 (CHEMBL3425744) Show SMILES OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...				ACS Med Chem Lett 6: 318-23 (2015) Article DOI: 10.1021/ml500502d BindingDB Entry DOI: 10.7270/Q2K35WDZ
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017866 (CHEMBL350927 | N-Adamantan-1-yl-3,4-dihydroxy-5-ni...) Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:21:20:23:16.15.17,21:16:23:20.22.19,THB:19:20:15:18.23.17,19:18:15:20.22.21| Show InChI InChI=1S/C17H20N2O5/c20-14-5-12(4-13(15(14)21)19(23)24)16(22)18-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,20-21H,1-3,6-8H2,(H,18,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50017871 (2-(3,4-Dihydroxy-5-nitro-benzylidene)-malononitril...) Show SMILES [#8]-c1cc(\[#6]=[#6](\C#N)C#N)cc(c1-[#8])-[#7+](-[#8-])=O Show InChI InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84476 (Bi-substrate Inhibitor, 1b) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C25H23FN6O6/c26-14-5-3-12(4-6-14)13-8-15(19(34)16(33)9-13)24(37)28-7-1-2-17-20(35)21(36)25(38-17)32-11-31-18-22(27)29-10-30-23(18)32/h1-6,8-11,17,20-21,25,33-36H,7H2,(H,28,37)(H2,27,29,30)/b2-1+/t17-,20-,21-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84478 (Bi-substrate Inhibitor, 1d) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccncc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C24H23N7O6/c25-21-17-22(29-10-28-21)31(11-30-17)24-20(35)19(34)16(37-24)2-1-5-27-23(36)14-8-13(9-15(32)18(14)33)12-3-6-26-7-4-12/h1-4,6-11,16,19-20,24,32-35H,5H2,(H,27,36)(H2,25,28,29)/b2-1+/t16-,19-,20-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM84477 (Bi-substrate Inhibitor, 1c) Show SMILES Cc1ccc(cc1)-c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C26H26N6O6/c1-13-4-6-14(7-5-13)15-9-16(20(34)17(33)10-15)25(37)28-8-2-3-18-21(35)22(36)26(38-18)32-12-31-19-23(27)29-11-30-24(19)32/h2-7,9-12,18,21-22,26,33-36H,8H2,1H3,(H,28,37)(H2,27,29,30)/b3-2+/t18-,21-,22-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50004043 (3,4-Dihydroxy-5-Nitrobenzaldehyde (Rat) | 3,4-Dihy...) Show SMILES Oc1cc(C=O)cc(c1O)[N+]([O-])=O Show InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Orion Corporation Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.				J Med Chem 32: 841-6 (1989) BindingDB Entry DOI: 10.7270/Q2GF0SHP
					More data for this Ligand-Target Pair				3D Structure (docked)

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