Compile Data Set for Download or QSAR

Found 114 hits with Last Name = 'shakeri' and Initial = 'a'   

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 (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))	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))	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))	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))	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))	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))	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))	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))	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	30	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))	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	31	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				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	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
					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	52	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))	BDBM50534439 (CHEMBL4521833) Show SMILES OC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	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))	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	55	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))	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	65	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
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177809 (CHEMBL3814631) Show SMILES Nc1nc(NCc2ccc(Br)cc2)c2ccccc2n1 Show InChI InChI=1S/C15H13BrN4/c16-11-7-5-10(6-8-11)9-18-14-12-3-1-2-4-13(12)19-15(17)20-14/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM4375 ((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...) Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1 Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+	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	Article PubMed	n/a	n/a	93	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))	BDBM50534439 (CHEMBL4521833) Show SMILES OC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N Show InChI InChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	101	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	125	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))	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	138	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))	BDBM50534440 (CHEMBL4472878) Show SMILES [#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O Show InChI InChI=1S/C10H7NO8/c12-7-3-4(1-5(9(14)15)10(16)17)2-6(8(7)13)11(18)19/h1-3,12-13H,(H,14,15)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50152733 (CHEMBL3781564) Show SMILES C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)n2)cc1 Show InChI InChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay				Eur J Med Chem 113: 258-72 (2016) Article DOI: 10.1016/j.ejmech.2016.02.049 BindingDB Entry DOI: 10.7270/Q29W0HCH
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534440 (CHEMBL4472878) Show SMILES [#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O Show InChI InChI=1S/C10H7NO8/c12-7-3-4(1-5(9(14)15)10(16)17)2-6(8(7)13)11(18)19/h1-3,12-13H,(H,14,15)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	329	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
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177816 (CHEMBL3814270) Show SMILES Nc1nc(NCc2cccc(Br)c2)c2ccccc2n1 Show InChI InChI=1S/C15H13BrN4/c16-11-5-3-4-10(8-11)9-18-14-12-6-1-2-7-13(12)19-15(17)20-14/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177818 (CHEMBL3813811) Show SMILES Nc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1 Show InChI InChI=1S/C15H13ClN4/c16-11-7-5-10(6-8-11)9-18-14-12-3-1-2-4-13(12)19-15(17)20-14/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177789 (CHEMBL3815148) Show SMILES Nc1nc(NCc2ccc(Cl)cc2)nc2ccccc12 Show InChI InChI=1S/C15H13ClN4/c16-11-7-5-10(6-8-11)9-18-15-19-13-4-2-1-3-12(13)14(17)20-15/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177824 (CHEMBL3813788) Show SMILES COc1ccc(CNc2nc(N)nc3ccccc23)cc1 Show InChI InChI=1S/C16H16N4O/c1-21-12-8-6-11(7-9-12)10-18-15-13-4-2-3-5-14(13)19-16(17)20-15/h2-9H,10H2,1H3,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50140172 (CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...) Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177788 (CHEMBL3814125) Show SMILES Nc1nc(NCc2cccc(Br)c2)nc2ccccc12 Show InChI InChI=1S/C15H13BrN4/c16-11-5-3-4-10(8-11)9-18-15-19-13-7-2-1-6-12(13)14(17)20-15/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177787 (CHEMBL3814001) Show SMILES Nc1nc(NCc2ccc(Br)cc2)nc2ccccc12 Show InChI InChI=1S/C15H13BrN4/c16-11-7-5-10(6-8-11)9-18-15-19-13-4-2-1-3-12(13)14(17)20-15/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177787 (CHEMBL3814001) Show SMILES Nc1nc(NCc2ccc(Br)cc2)nc2ccccc12 Show InChI InChI=1S/C15H13BrN4/c16-11-7-5-10(6-8-11)9-18-15-19-13-4-2-1-3-12(13)14(17)20-15/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177821 (CHEMBL3814660) Show SMILES Nc1nc(NCc2ccc(cc2)C(F)(F)F)c2ccccc2n1 Show InChI InChI=1S/C16H13F3N4/c17-16(18,19)11-7-5-10(6-8-11)9-21-14-12-3-1-2-4-13(12)22-15(20)23-14/h1-8H,9H2,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177820 (CHEMBL3814383) Show SMILES Nc1nc(NCc2cccc(Cl)c2)c2ccccc2n1 Show InChI InChI=1S/C15H13ClN4/c16-11-5-3-4-10(8-11)9-18-14-12-6-1-2-7-13(12)19-15(17)20-14/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177799 (CHEMBL3814134) Show SMILES Nc1nc(NCc2ccccc2)nc2ccccc12 Show InChI InChI=1S/C15H14N4/c16-14-12-8-4-5-9-13(12)18-15(19-14)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H3,16,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177791 (CHEMBL3814611) Show SMILES Nc1nc(NCc2ccc(cc2)C(F)(F)F)nc2ccccc12 Show InChI InChI=1S/C16H13F3N4/c17-16(18,19)11-7-5-10(6-8-11)9-21-15-22-13-4-2-1-3-12(13)14(20)23-15/h1-8H,9H2,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM23926 ((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...) Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177788 (CHEMBL3814125) Show SMILES Nc1nc(NCc2cccc(Br)c2)nc2ccccc12 Show InChI InChI=1S/C15H13BrN4/c16-11-5-3-4-10(8-11)9-18-15-19-13-7-2-1-6-12(13)14(17)20-15/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50177808 (CHEMBL3814748) Show SMILES Nc1nc(NCc2cccc(F)c2)c2ccccc2n1 Show InChI InChI=1S/C15H13FN4/c16-11-5-3-4-10(8-11)9-18-14-12-6-1-2-7-13(12)19-15(17)20-14/h1-8H,9H2,(H3,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis				ACS Med Chem Lett 7: 502-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00039 BindingDB Entry DOI: 10.7270/Q27W6F3R
					More data for this Ligand-Target Pair

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