Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50045853   

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))	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))	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))	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))	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))	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))	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