Compile Data Set for Download or QSAR

Found 518 hits with Last Name = 'rao' and Initial = 'pp'   

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
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108119 (CHEMBL3600587) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(c3CC[C@@]21[H])[N+]([O-])=O |r| Show InChI InChI=1S/C30H32N2O5S/c1-30-18-17-23-22-13-15-27(33)29(32(34)35)25(22)12-11-24(23)26(30)14-16-28(30)31-38(36,37)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,13,15,23-24,26,28,31,33H,11-12,14,16-18H2,1H3/t23-,24-,26+,28+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108118 (CHEMBL3600594) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(F)c3CC[C@@]21[H] |r| Show InChI InChI=1S/C25H27F4NO3S/c1-24-12-11-17-16-7-9-21(31)23(26)19(16)6-5-18(17)20(24)8-10-22(24)30-34(32,33)15-4-2-3-14(13-15)25(27,28)29/h2-4,7,9,13,17-18,20,22,30-31H,5-6,8,10-12H2,1H3/t17-,18-,20+,22+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					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))	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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of electric eel AChE				Bioorg Med Chem Lett 20: 3606-9 (2010) Article DOI: 10.1016/j.bmcl.2010.04.108 BindingDB Entry DOI: 10.7270/Q2GM87GC
					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
Acetylcholinesterase (Homo sapiens (Human))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method				Bioorg Med Chem 19: 2269-81 (2011) Article DOI: 10.1016/j.bmc.2011.02.030 BindingDB Entry DOI: 10.7270/Q2Q240JH
					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
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108126 (CHEMBL3600586) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3ccc(cc3)C(C)(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(c3CC[C@@]21[H])[N+]([O-])=O |r| Show InChI InChI=1S/C28H36N2O5S/c1-27(2,3)17-5-7-18(8-6-17)36(34,35)29-25-14-12-23-21-9-10-22-19(20(21)15-16-28(23,25)4)11-13-24(31)26(22)30(32)33/h5-8,11,13,20-21,23,25,29,31H,9-10,12,14-16H2,1-4H3/t20-,21-,23+,25+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM13065 (5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...) Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Hacettepe Curated by ChEMBL					Assay Description Inhibition of ovine COX1 by fluorescence assay				Bioorg Med Chem 20: 2912-22 (2012) Article DOI: 10.1016/j.bmc.2012.03.021 BindingDB Entry DOI: 10.7270/Q2F76DKX
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50363576 (CHEMBL1945904) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C30H33NO3S/c1-30-18-17-26-25-14-10-23(32)19-22(25)9-13-27(26)28(30)15-16-29(30)31-35(33,34)24-11-7-21(8-12-24)20-5-3-2-4-6-20/h2-8,10-12,14,19,26-29,31-32H,9,13,15-18H2,1H3/t26-,27-,28+,29+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method				Bioorg Med Chem 19: 2269-81 (2011) Article DOI: 10.1016/j.bmc.2011.02.030 BindingDB Entry DOI: 10.7270/Q2Q240JH
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	10.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE				Bioorg Med Chem Lett 20: 3606-9 (2010) Article DOI: 10.1016/j.bmcl.2010.04.108 BindingDB Entry DOI: 10.7270/Q2GM87GC
					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
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108127 (CHEMBL3600585) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(c3CC[C@@]21[H])[N+]([O-])=O |r| Show InChI InChI=1S/C25H27F3N2O5S/c1-24-12-11-17-16-7-9-21(31)23(30(32)33)19(16)6-5-18(17)20(24)8-10-22(24)29-36(34,35)15-4-2-3-14(13-15)25(26,27)28/h2-4,7,9,13,17-18,20,22,29,31H,5-6,8,10-12H2,1H3/t17-,18-,20+,22+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108128 (CHEMBL3600584) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3cccc(Br)c3)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(c3CC[C@@]21[H])[N+]([O-])=O |r| Show InChI InChI=1S/C24H27BrN2O5S/c1-24-12-11-17-16-7-9-21(28)23(27(29)30)19(16)6-5-18(17)20(24)8-10-22(24)26-33(31,32)15-4-2-3-14(25)13-15/h2-4,7,9,13,17-18,20,22,26,28H,5-6,8,10-12H2,1H3/t17-,18-,20+,22+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50479631 (CHEMBL137555) Show SMILES OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534432 (CHEMBL4463709) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](=O)-[#8]-[#6]-[#6] Show InChI InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666 BindingDB Entry DOI: 10.7270/Q2HQ43DN
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50363575 (CHEMBL1945903) Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C |r| Show InChI InChI=1S/C28H37NO3S/c1-27(2,3)19-6-9-21(10-7-19)33(31,32)29-26-14-13-25-24-11-5-18-17-20(30)8-12-22(18)23(24)15-16-28(25,26)4/h6-10,12,17,23-26,29-30H,5,11,13-16H2,1-4H3/t23-,24-,25+,26+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB UniProtKB/TrEMBL 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	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method				Bioorg Med Chem 19: 2269-81 (2011) Article DOI: 10.1016/j.bmc.2011.02.030 BindingDB Entry DOI: 10.7270/Q2Q240JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE				Bioorg Med Chem Lett 20: 3606-9 (2010) Article DOI: 10.1016/j.bmcl.2010.04.108 BindingDB Entry DOI: 10.7270/Q2GM87GC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	8.0	25
University of Waterloo					Assay Description Test compounds were prepared in DMSO (maximum concentration used 1% v/v), and 10 μL of each (0.001-25 μm final concentration range) was inc...				Chem Biol Drug Des 88: 710-723 (2016) Article DOI: 10.1111/cbdd.12800 BindingDB Entry DOI: 10.7270/Q26D5RSX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM199186 (N-(3,4-Dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-...) Show SMILES COc1ccc(CNc2c3CCCCc3nc3ccccc23)cc1OC Show InChI InChI=1S/C22H24N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method				Bioorg Med Chem Lett 27: 2443-2449 (2017) Article DOI: 10.1016/j.bmcl.2017.04.006 BindingDB Entry DOI: 10.7270/Q2WQ05X3
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of equine BuChE by Ellman's method				Bioorg Med Chem Lett 21: 5881-7 (2011) Article DOI: 10.1016/j.bmcl.2011.07.091 BindingDB Entry DOI: 10.7270/Q2C829P7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Steryl-sulfatase (Homo sapiens (Human))	BDBM50363588 (CHEMBL1947221) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C25H28F3NO3S/c1-24-12-11-20-19-8-6-17(30)13-15(19)5-7-21(20)22(24)9-10-23(24)29-33(31,32)18-4-2-3-16(14-18)25(26,27)28/h2-4,6,8,13-14,20-23,29-30H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50363580 (CHEMBL1945908) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1 |r| Show InChI InChI=1S/C24H28BrNO3S/c1-24-12-11-20-19-8-6-17(27)13-15(19)5-7-21(20)22(24)9-10-23(24)26-30(28,29)18-4-2-3-16(25)14-18/h2-4,6,8,13-14,20-23,26-27H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					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
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 se...				Eur J Med Chem 126: 823-843 (2017) Article DOI: 10.1016/j.ejmech.2016.12.005 BindingDB Entry DOI: 10.7270/Q2D220WF
					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	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)
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellman's assay				Bioorg Med Chem Lett 21: 5881-7 (2011) Article DOI: 10.1016/j.bmcl.2011.07.091 BindingDB Entry DOI: 10.7270/Q2C829P7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method				Bioorg Med Chem Lett 22: 4707-12 (2012) Article DOI: 10.1016/j.bmcl.2012.05.077 BindingDB Entry DOI: 10.7270/Q27S7PSZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method				Bioorg Med Chem 19: 2269-81 (2011) Article DOI: 10.1016/j.bmc.2011.02.030 BindingDB Entry DOI: 10.7270/Q2Q240JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Steryl-sulfatase (Homo sapiens (Human))	BDBM50108122 (CHEMBL3600591) Show SMILES [H][C@@]12CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])[N+]([O-])=O |r| Show InChI InChI=1S/C30H32N2O5S/c1-30-16-15-23-24(12-9-21-17-28(33)27(32(34)35)18-25(21)23)26(30)13-14-29(30)31-38(36,37)22-10-7-20(8-11-22)19-5-3-2-4-6-19/h2-8,10-11,17-18,23-24,26,29,31,33H,9,12-16H2,1H3/t23-,24+,26-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay				Bioorg Med Chem 23: 5681-92 (2015) Article DOI: 10.1016/j.bmc.2015.07.019 BindingDB Entry DOI: 10.7270/Q2R78H03
					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	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
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	8.0	25
University of Waterloo					Assay Description Test compounds were prepared in DMSO (maximum concentration used 1% v/v), and 10 μL of each (0.001-25 μm final concentration range) was inc...				Chem Biol Drug Des 88: 710-723 (2016) Article DOI: 10.1111/cbdd.12800 BindingDB Entry DOI: 10.7270/Q26D5RSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	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	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's m...				Bioorg Med Chem Lett 23: 4336-41 (2013) Article DOI: 10.1016/j.bmcl.2013.05.092 BindingDB Entry DOI: 10.7270/Q2JD50Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's metho...				Bioorg Med Chem Lett 23: 4336-41 (2013) Article DOI: 10.1016/j.bmcl.2013.05.092 BindingDB Entry DOI: 10.7270/Q2JD50Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)

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