Compile Data Set for Download or QSAR

Found 45 hits of ic50 for UniProtKB: P21964   

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 (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086220 (CHEMBL3425735) Show SMILES Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C18H15NO2/c1-13-10-17(20)18(21)12-19(13)16-9-5-8-15(11-16)14-6-3-2-4-7-14/h2-12,21H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086218 (CHEMBL3425740) Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086211 (CHEMBL3425738) Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086211 (CHEMBL3425738) Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086219 (CHEMBL3425736) Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1 Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM206347 (US9260413, Example 5) Show SMILES COc1ccc(Oc2cccc(c2)-c2ncc(O)c(=O)n2C)cc1 Show InChI InChI=1S/C18H16N2O4/c1-20-17(19-11-16(21)18(20)22)12-4-3-5-15(10-12)24-14-8-6-13(23-2)7-9-14/h3-11,21H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...				US Patent US9260413 (2016) BindingDB Entry DOI: 10.7270/Q21835BC
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086222 (CHEMBL3425732) Show SMILES OCc1cc(=O)c(O)cn1-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,20,22H,12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086221 (CHEMBL3425733) Show SMILES OCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11,20,22H,12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086223 (CHEMBL3425731) Show SMILES CCCCc1ccc(cc1)-n1cc(O)c(=O)cc1CO Show InChI InChI=1S/C16H19NO3/c1-2-3-4-12-5-7-13(8-6-12)17-10-16(20)15(19)9-14(17)11-18/h5-10,18,20H,2-4,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086215 (CHEMBL3425743 | US9260413, Example 3) Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086215 (CHEMBL3425743 | US9260413, Example 3) Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	PDB US Patent	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...				US Patent US9260413 (2016) BindingDB Entry DOI: 10.7270/Q21835BC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM206346 (US9260413, Example 1) Show SMILES Cn1c(ncc(O)c1=O)-c1ccc(Cl)c(c1)C(F)(F)F Show InChI InChI=1S/C12H8ClF3N2O2/c1-18-10(17-5-9(19)11(18)20)6-2-3-8(13)7(4-6)12(14,15)16/h2-5,19H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...				US Patent US9260413 (2016) BindingDB Entry DOI: 10.7270/Q21835BC
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086217 (CHEMBL3425741) Show SMILES CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO3/c1-14(2)21(25)18-12-19(23)20(24)13-22(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,21,24-25H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM206348 (US9260413, Example 6) Show SMILES Oc1cnc([nH]c1=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-6(2-4-7)9-15-5-8(17)10(18)16-9/h1-5,17H,(H,15,16,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...				US Patent US9260413 (2016) BindingDB Entry DOI: 10.7270/Q21835BC
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086234 (CHEMBL3425721) Show SMILES Oc1cn-2c(CSc3ccccc-23)cc1=O Show InChI InChI=1S/C12H9NO2S/c14-10-5-8-7-16-12-4-2-1-3-9(12)13(8)6-11(10)15/h1-6,15H,7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086212 (CHEMBL3425737) Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM206349 (US9260413, Example 8) Show SMILES Oc1cnc([nH]c1=O)-c1cccc(c1)C#Cc1ccccc1 Show InChI InChI=1S/C18H12N2O2/c21-16-12-19-17(20-18(16)22)15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11-12,21H,(H,19,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...				US Patent US9260413 (2016) BindingDB Entry DOI: 10.7270/Q21835BC
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086225 (CHEMBL3425729) Show SMILES Cc1cc(C)cc(c1)-n1cc(O)c(=O)cc1CO Show InChI InChI=1S/C14H15NO3/c1-9-3-10(2)5-11(4-9)15-7-14(18)13(17)6-12(15)8-16/h3-7,16,18H,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086209 (CHEMBL3425722) Show SMILES Oc1cnc([nH]c1=O)-c1cccs1 Show InChI InChI=1S/C8H6N2O2S/c11-5-4-9-7(10-8(5)12)6-2-1-3-13-6/h1-4,11H,(H,9,10,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	860	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086218 (CHEMBL3425740) Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086211 (CHEMBL3425738) Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086211 (CHEMBL3425738) Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086212 (CHEMBL3425737) Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086227 (CHEMBL3425727) Show SMILES Cc1ccc(cc1)-n1cc(O)c(=O)cc1CO Show InChI InChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)14-7-13(17)12(16)6-11(14)8-15/h2-7,15,17H,8H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086217 (CHEMBL3425741) Show SMILES CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H21NO3/c1-14(2)21(25)18-12-19(23)20(24)13-22(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,21,24-25H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086233 (CHEMBL3425723) Show SMILES COc1ccc(cc1)-c1cc(O)c(=O)n(C)c1-c1ccncc1 Show InChI InChI=1S/C18H16N2O3/c1-20-17(13-7-9-19-10-8-13)15(11-16(21)18(20)22)12-3-5-14(23-2)6-4-12/h3-11,21H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086220 (CHEMBL3425735) Show SMILES Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C18H15NO2/c1-13-10-17(20)18(21)12-19(13)16-9-5-8-15(11-16)14-6-3-2-4-7-14/h2-12,21H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086228 (CHEMBL3425726) Show SMILES Oc1cn(ccc1=O)-c1ccccc1 Show InChI InChI=1S/C11H9NO2/c13-10-6-7-12(8-11(10)14)9-4-2-1-3-5-9/h1-8,14H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086219 (CHEMBL3425736) Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1 Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50086230 (CHEMBL3425725) Show SMILES OCc1cc(=O)c(O)cn1-c1ccccc1 Show InChI InChI=1S/C12H11NO3/c14-8-10-6-11(15)12(16)7-13(10)9-4-2-1-3-5-9/h1-7,14,16H,8H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086231 (CHEMBL3425513) Show SMILES OCc1cc(=O)c(O)cn1CCCc1ccccc1 Show InChI InChI=1S/C15H17NO3/c17-11-13-9-14(18)15(19)10-16(13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,17,19H,4,7-8,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086215 (CHEMBL3425743 | US9260413, Example 3) Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50086224 (CHEMBL3425730) Show SMILES Cc1cc(C)cc(c1)-n1ccc(=O)c(O)c1C Show InChI InChI=1S/C14H15NO2/c1-9-6-10(2)8-12(7-9)15-5-4-13(16)14(17)11(15)3/h4-8,17H,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086226 (CHEMBL3425728) Show SMILES Cc1ccc(c(C)c1)-n1cc(O)c(=O)cc1CO Show InChI InChI=1S/C14H15NO3/c1-9-3-4-12(10(2)5-9)15-7-14(18)13(17)6-11(15)8-16/h3-7,16,18H,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086232 (CHEMBL3425724) Show SMILES COCCn1cc(O)c(=O)cc1CO Show InChI InChI=1S/C9H13NO4/c1-14-3-2-10-5-9(13)8(12)4-7(10)6-11/h4-5,11,13H,2-3,6H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086216 (CHEMBL3425742) Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086229 (CHEMBL326815) Show SMILES Cc1c(O)c(=O)ccn1-c1ccccc1 Show InChI InChI=1S/C12H11NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h2-8,15H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				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 (Homo sapiens (Human))	BDBM50086216 (CHEMBL3425742) Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				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 (Homo sapiens (Human))	BDBM50541080 (CHEMBL204153) Show SMILES O=C(Nc1cccc(c1)-c1nc2ccccc2[nH]1)c1ccccc1 Show InChI InChI=1S/C20H15N3O/c24-20(14-7-2-1-3-8-14)21-16-10-6-9-15(13-16)19-22-17-11-4-5-12-18(17)23-19/h1-13H,(H,21,24)(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50614818 (CHEMBL3402037) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	7.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair