Compile Data Set for Download or QSAR

Found 240 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase'   

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 (Homo sapiens (Human))	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315227 (CHEMBL1091204 | Isopropyl-3-chloro-5,6-dihydroxy-7...) Show SMILES CC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315228 (Butyl-3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thioph...) Show SMILES CCCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C13H12ClNO6S/c1-2-3-4-21-13(18)12-8(14)6-5-7(16)10(17)9(15(19)20)11(6)22-12/h5,16-17H,2-4H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Mus musculus)	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315220 ((2-oxo-1,3-dioxol-4-yl)methyl 3-chloro-5,6-dihydro...) Show SMILES Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1coc(=O)o1 Show InChI InChI=1S/C13H6ClNO9S/c14-7-5-1-6(16)9(17)8(15(20)21)10(5)25-11(7)12(18)22-2-4-3-23-13(19)24-4/h1,3,16-17H,2H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315230 (CHEMBL1089504 | Methyl-3-chloro-5,6-dihydroxy-7-ni...) Show SMILES COC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C10H6ClNO6S/c1-18-10(15)9-5(11)3-2-4(13)7(14)6(12(16)17)8(3)19-9/h2,13-14H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315221 ((2-amino-3-methylbutanoyloxy)methyl 3-chloro-5,6-d...) Show SMILES CC(C)C(N)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C15H15ClN2O8S/c1-5(2)9(17)14(21)25-4-26-15(22)13-8(16)6-3-7(19)11(20)10(18(23)24)12(6)27-13/h3,5,9,19-20H,4,17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315229 (CHEMBL1089505 | Propyl-3-chloro-5,6-dihydroxy-7-ni...) Show SMILES CCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C12H10ClNO6S/c1-2-3-20-12(17)11-7(13)5-4-6(15)9(16)8(14(18)19)10(5)21-11/h4,15-16H,2-3H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315226 (Benzyl-3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thiop...) Show SMILES Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1ccccc1 Show InChI InChI=1S/C16H10ClNO6S/c17-11-9-6-10(19)13(20)12(18(22)23)14(9)25-15(11)16(21)24-7-8-4-2-1-3-5-8/h1-6,19-20H,7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315223 (Butyryloxymethyl-3-chloro-5,6-dihydroxy-7-nitroben...) Show SMILES CCCC(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C14H12ClNO8S/c1-2-3-8(18)23-5-24-14(20)13-9(15)6-4-7(17)11(19)10(16(21)22)12(6)25-13/h4,17,19H,2-3,5H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315222 (1-(Butyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-nitro...) Show SMILES CCCC(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C15H14ClNO8S/c1-3-4-9(19)24-6(2)25-15(21)14-10(16)7-5-8(18)12(20)11(17(22)23)13(7)26-14/h5-6,18,20H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315224 (1-(Isobutyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-ni...) Show SMILES CC(C)C(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C15H14ClNO8S/c1-5(2)14(20)24-6(3)25-15(21)13-9(16)7-4-8(18)11(19)10(17(22)23)12(7)26-13/h4-6,18-19H,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50315225 (CHEMBL1089537 | Isobutyryloxymethyl-3-chloro-5,6-d...) Show SMILES CC(C)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C14H12ClNO8S/c1-5(2)13(19)23-4-24-14(20)12-8(15)6-3-7(17)10(18)9(16(21)22)11(6)25-12/h3,5,17-18H,4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50058814 (CHEMBL63052 | N,N'-1,3-Propanediylbis(3,4-dihydrox...) Show SMILES Oc1ccc(cc1O)C(=O)NCCCNC(=O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C17H18N2O6/c20-12-4-2-10(8-14(12)22)16(24)18-6-1-7-19-17(25)11-3-5-13(21)15(23)9-11/h2-5,8-9,20-23H,1,6-7H2,(H,18,24)(H,19,25)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50058813 (3,4,5-Trihydroxy-N-propyl-benzamide | CHEMBL64275) Show SMILES CCCNC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C10H13NO4/c1-2-3-11-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,2-3H2,1H3,(H,11,15)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50058812 (CHEMBL302625 | N,N'-1,3-Propanediylbis(3,4,5-trihy...) Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCNC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C17H18N2O8/c20-10-4-8(5-11(21)14(10)24)16(26)18-2-1-3-19-17(27)9-6-12(22)15(25)13(23)7-9/h4-7,20-25H,1-3H2,(H,18,26)(H,19,27)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019333 (CHEMBL3289432) Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1 Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50004044 (3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...) Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.35E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Química Orgánica General (CSIC) Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with variable AdoMet and saturating catechol as substrate (mixed inh...				J Med Chem 35: 4584-8 (1993) BindingDB Entry DOI: 10.7270/Q2X63KWW
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50004044 (3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...) Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Química Orgánica General (CSIC) Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with saturating AdoMet and variable catechol as substrate (noncompet...				J Med Chem 35: 4584-8 (1993) BindingDB Entry DOI: 10.7270/Q2X63KWW
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019332 (CHEMBL3289431) Show SMILES Cn1nccc1-c1cc[nH]n1 Show InChI InChI=1S/C7H8N4/c1-11-7(3-5-9-11)6-2-4-8-10-6/h2-5H,1H3,(H,8,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50058815 (CHEMBL264858 | N,N'-1,5-Pentanediylbis(3,4,5-trihy...) Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCCCNC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C19H22N2O8/c22-12-6-10(7-13(23)16(12)26)18(28)20-4-2-1-3-5-21-19(29)11-8-14(24)17(27)15(25)9-11/h6-9,22-27H,1-5H2,(H,20,28)(H,21,29)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.67E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Sus scrofa)	BDBM50058811 (CHEMBL60350 | N,N'-1,6-Hexanediylbis(3,4,5-trihydr...) Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C20H24N2O8/c23-13-7-11(8-14(24)17(13)27)19(29)21-5-3-1-2-4-6-22-20(30)12-9-15(25)18(28)16(26)10-12/h7-10,23-28H,1-6H2,(H,21,29)(H,22,30)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Mus musculus)	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Sus scrofa)	BDBM50058816 (CHEMBL292067 | N,N'-1,2-Ethanediylbis(3,4,5-trihyd...) Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C16H16N2O8/c19-9-3-7(4-10(20)13(9)23)15(25)17-1-2-18-16(26)8-5-11(21)14(24)12(22)6-8/h3-6,19-24H,1-2H2,(H,17,25)(H,18,26)	MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.36E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Otago Curated by ChEMBL					Assay Description In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition				J Med Chem 40: 2035-9 (1997) Article DOI: 10.1021/jm9605187 BindingDB Entry DOI: 10.7270/Q27M072S
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.58E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019330 (CHEMBL3289429) Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.51E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50012672 (2-(5,6-Dihydroxy-1H-indol-3-yl)-ethyl-ammonium | 2...) Show SMILES NCCc1c[nH]c2cc(O)c(O)cc12 Show InChI InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.28E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound				J Med Chem 25: 263-71 (1982) BindingDB Entry DOI: 10.7270/Q2G15ZV0
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50367029 (CHEMBL553016) Show SMILES COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1 |r| Show InChI InChI=1S/C30H39N6O6S/c1-35(14-19-7-5-4-6-8-19)15-22(37)20-9-10-23(40-2)21(13-20)11-12-43(3)41-16-24-26(38)27(39)30(42-24)36-18-34-25-28(31)32-17-33-29(25)36/h4-10,13,17-18,22,24,26-27,30,37-39H,11-12,14-16H2,1-3H3,(H2,31,32,33)/q+1/t22?,24-,26-,27-,30-,43?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50367031 (CHEMBL557014) Show SMILES COc1ccccc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C20H26N5O5S/c1-28-13-6-4-3-5-12(13)7-8-31(2)29-9-14-16(26)17(27)20(30-14)25-11-24-15-18(21)22-10-23-19(15)25/h3-6,10-11,14,16-17,20,26-27H,7-9H2,1-2H3,(H2,21,22,23)/q+1/t14-,16-,17-,20-,31?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50367030 (CHEMBL539878) Show SMILES C[S+](CCc1ccccc1)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C19H24N5O4S/c1-29(8-7-12-5-3-2-4-6-12)27-9-13-15(25)16(26)19(28-13)24-11-23-14-17(20)21-10-22-18(14)24/h2-6,10-11,13,15-16,19,25-26H,7-9H2,1H3,(H2,20,21,22)/q+1/t13-,15-,16-,19-,29?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50028545 (7-Methyl-1H-indole-5,6-diol | CHEMBL431031) Show SMILES Cc1c(O)c(O)cc2cc[nH]c12 Show InChI InChI=1S/C9H9NO2/c1-5-8-6(2-3-10-8)4-7(11)9(5)12/h2-4,10-12H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.14E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound				J Med Chem 25: 263-71 (1982) BindingDB Entry DOI: 10.7270/Q2G15ZV0
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50028548 (1H-indole-5,6-diol | 5,6-dihydroxyindole | CHEMBL9...) Show SMILES Oc1cc2cc[nH]c2cc1O Show InChI InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.46E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound				J Med Chem 25: 263-71 (1982) BindingDB Entry DOI: 10.7270/Q2G15ZV0
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM22111 ((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...) Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	>5.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50367028 (CHEMBL553200) Show SMILES COc1ccccc1CC[S+](C)CCC(N)C(O)=O Show InChI InChI=1S/C14H21NO3S/c1-18-13-6-4-3-5-11(13)7-9-19(2)10-8-12(15)14(16)17/h3-6,12H,7-10,15H2,1-2H3/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.80E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50366942 (CHEMBL540135) Show SMILES C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50028546 (4,7-Dimethyl-1H-indole-5,6-diol | CHEMBL90203) Show SMILES Cc1c(O)c(O)c(C)c2[nH]ccc12 Show InChI InChI=1S/C10H11NO2/c1-5-7-3-4-11-8(7)6(2)10(13)9(5)12/h3-4,11-13H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.26E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound				J Med Chem 25: 263-71 (1982) BindingDB Entry DOI: 10.7270/Q2G15ZV0
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50028547 (4-Methyl-1H-indole-5,6-diol | CHEMBL90571) Show SMILES Cc1c(O)c(O)cc2[nH]ccc12 Show InChI InChI=1S/C9H9NO2/c1-5-6-2-3-10-7(6)4-8(11)9(5)12/h2-4,10-12H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.52E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound				J Med Chem 25: 263-71 (1982) BindingDB Entry DOI: 10.7270/Q2G15ZV0
					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	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))	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))	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))	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 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)

Displayed 1 to 50 (of 240 total )  |  Next  |  Last  >>

Jump to: