Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'gabellieri' and Initial = 'e'   

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
Acetylcholinesterase (Homo sapiens (Human))	BDBM10597 ((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...) Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7| Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0260	-60.4	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10595 ((9E)-7-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)hep...) Show SMILES COC(=O)C12CC(CC(C=C(C)C1)C2=CC)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:9,THB:14:13:9.10.12:7.5.6,11:10:13:7.5.6,16:6:13:9.10.12| Show InChI InChI=1S/C34H47N3O2/c1-4-29-25-20-24(2)22-34(29,33(38)39-3)23-26(21-25)35-18-12-6-5-7-13-19-36-32-27-14-8-10-16-30(27)37-31-17-11-9-15-28(31)32/h4,8,10,14,16,20,25-26,35H,5-7,9,11-13,15,17-19,21-23H2,1-3H3,(H,36,37)/b29-4+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.40	-46.8	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
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	7	-46.5	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM10594 ((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...) Show SMILES CC=C1C2CC(CC1(N)CC(C)=C2)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |c:12,TLB:11:10:2:4.6.5,13:5:2:12.10.9,THB:1:2:12.10.9:4.6.5| Show InChI InChI=1S/C32H46N4/c1-3-28-24-19-23(2)21-32(28,33)22-25(20-24)34-17-11-5-4-6-12-18-35-31-26-13-7-9-15-29(26)36-30-16-10-8-14-27(30)31/h3,7,9,13,15,19,24-25,34H,4-6,8,10-12,14,16-18,20-22,33H2,1-2H3,(H,35,36)/b28-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15.7	-44.5	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10593 ((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...) Show SMILES CC=C1C2C=C(C)CC1(N)CC(NCCCCCCCNc1c3CCCCc3nc3ccccc13)C2(C)C |t:4,TLB:1:2:4.5.7:35.10.11,6:5:2:35.10.11,12:11:2:4.5.7| Show InChI InChI=1S/C34H50N4/c1-5-27-28-21-24(2)22-34(27,35)23-31(33(28,3)4)36-19-13-7-6-8-14-20-37-32-25-15-9-11-17-29(25)38-30-18-12-10-16-26(30)32/h5,9,11,15,17,21,28,31,36H,6-8,10,12-14,16,18-20,22-23,35H2,1-4H3,(H,37,38)/b27-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16.5	-44.4	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10595 ((9E)-7-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)hep...) Show SMILES COC(=O)C12CC(CC(C=C(C)C1)C2=CC)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:9,THB:14:13:9.10.12:7.5.6,11:10:13:7.5.6,16:6:13:9.10.12| Show InChI InChI=1S/C34H47N3O2/c1-4-29-25-20-24(2)22-34(29,33(38)39-3)23-26(21-25)35-18-12-6-5-7-13-19-36-32-27-14-8-10-16-30(27)37-31-17-11-9-15-28(31)32/h4,8,10,14,16,20,25-26,35H,5-7,9,11-13,15,17-19,21-23H2,1-3H3,(H,36,37)/b29-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19.5	-44.0	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10593 ((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...) Show SMILES CC=C1C2C=C(C)CC1(N)CC(NCCCCCCCNc1c3CCCCc3nc3ccccc13)C2(C)C |t:4,TLB:1:2:4.5.7:35.10.11,6:5:2:35.10.11,12:11:2:4.5.7| Show InChI InChI=1S/C34H50N4/c1-5-27-28-21-24(2)22-34(27,35)23-31(33(28,3)4)36-19-13-7-6-8-14-20-37-32-25-15-9-11-17-29(25)38-30-18-12-10-16-26(30)32/h5,9,11,15,17,21,28,31,36H,6-8,10,12-14,16,18-20,22-23,35H2,1-4H3,(H,37,38)/b27-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20.8	-43.8	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10594 ((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...) Show SMILES CC=C1C2CC(CC1(N)CC(C)=C2)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |c:12,TLB:11:10:2:4.6.5,13:5:2:12.10.9,THB:1:2:12.10.9:4.6.5| Show InChI InChI=1S/C32H46N4/c1-3-28-24-19-23(2)21-32(28,33)22-25(20-24)34-17-11-5-4-6-12-18-35-31-26-13-7-9-15-29(26)36-30-16-10-8-14-27(30)31/h3,7,9,13,15,19,24-25,34H,4-6,8,10-12,14,16-18,20-22,33H2,1-2H3,(H,35,36)/b28-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	30.8	-42.9	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10441 ((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...) Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	47	-41.8	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10597 ((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...) Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7| Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	120	-39.5	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Acetylcholinesterase (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 NCI pathway 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	137	-39.2	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM10441 ((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...) Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+3	>-34.2	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Monoglyceride lipase (Rattus norvegicus (Rat))	BDBM50160284 (CHEMBL3785379) Show SMILES Fc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of rat MAGL				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160282 (CHEMBL3785760) Show SMILES [O-][N+](=O)c1ccc(OC(=O)N2CCC(CC2)N2[C@@H]([C@H](C2=O)c2ccc(F)cc2)c2ccc3OCOc3c2)cc1 |r| Show InChI InChI=1S/C28H24FN3O7/c29-19-4-1-17(2-5-19)25-26(18-3-10-23-24(15-18)38-16-37-23)31(27(25)33)20-11-13-30(14-12-20)28(34)39-22-8-6-21(7-9-22)32(35)36/h1-10,15,20,25-26H,11-14,16H2/t25-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586984 (CHEMBL5084771) Show SMILES Fc1cc(ccn1)-c1ccc2c(c1)[nH]c1ccncc21 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank 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
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586985 (CHEMBL5082735) Show SMILES Fc1ncccc1-c1ccc2c(c1)[nH]c1ccncc21 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160284 (CHEMBL3785379) Show SMILES Fc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160284 (CHEMBL3785379) Show SMILES Fc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586972 (CHEMBL5088921) Show SMILES Fc1cc(ccn1)-c1ccc2c(n1)[nH]c1ccncc21 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE 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
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123867 (US8748418, 12) Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6| Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Mus musculus)	BDBM50586985 (CHEMBL5082735) Show SMILES Fc1ncccc1-c1ccc2c(c1)[nH]c1ccncc21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [18F]-FEH from MAO-A in mouse brain homogenate incubated for 60 mins by imaging analysis				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM202632 (US9242943, 41) Show SMILES C[C@]1(COCC(N)=N1)c1cc(Nc2ccccc2OCC(F)F)ccc1F |r,c:6| Show InChI InChI=1S/C19H20F3N3O2/c1-19(11-26-10-18(23)25-19)13-8-12(6-7-14(13)20)24-15-4-2-3-5-16(15)27-9-17(21)22/h2-8,17,24H,9-11H2,1H3,(H2,23,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC. US Patent					Assay Description The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...				US Patent US9242943 (2016) BindingDB Entry DOI: 10.7270/Q2833QV5
					More data for this Ligand-Target Pair
Monoglyceride lipase (Rattus norvegicus (Rat))	BDBM50160284 (CHEMBL3785379) Show SMILES Fc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of MAGL in rat brain membranes preincubated for 20 mins followed by fluorophosphonate-rhodamine addition measured after 30 mins by competi...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123862 (US8748418, 6) Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C17H17ClF5N5O/c1-16(17(22,23)8-29-7-14(24)26-16)10-4-9(2-3-12(10)19)25-5-13-11(18)6-28(27-13)15(20)21/h2-4,6,15,25H,5,7-8H2,1H3,(H2,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130199 (US8815881, 161) Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3OC(F)(F)F)C#N)ccc2F)C(C)(C)C1=O |r,c:3| Show InChI InChI=1S/C22H21F4N5O2/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-15(14)23)29-16-8-5-12(11-27)9-17(16)33-22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160280 (CHEMBL3787340) Show SMILES COc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C25H25N5O5/c1-33-19-5-2-16(3-6-19)22-23(17-4-7-20-21(12-17)35-15-34-20)30(24(22)31)18-8-10-28(11-9-18)25(32)29-14-26-13-27-29/h2-7,12-14,18,22-23H,8-11,15H2,1H3/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130206 (US8815881, 168) Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3Cl)C#N)ccc2F)C(C)(C)C1=O |r,c:3| Show InChI InChI=1S/C21H21ClFN5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-7-16(14)23)26-17-8-5-12(11-24)9-15(17)22/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586975 (CHEMBL5081662) Show SMILES Fc1ncccc1-c1ccc2c(n1)[nH]c1ccncc21 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202636 (US9242943, 45) Show SMILES C[C@]1(COCC(N)=N1)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,c:6| Show InChI InChI=1S/C16H17ClF3N5O/c1-16(8-26-7-14(21)23-16)10-4-9(2-3-12(10)18)22-5-13-11(17)6-25(24-13)15(19)20/h2-4,6,15,22H,5,7-8H2,1H3,(H2,21,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC. US Patent					Assay Description DNA of the human APP wt gene (APP695) were used to assess the potency of the compounds in a cellular assay. The cells were seeded in 96-well microtit...				US Patent US9242943 (2016) BindingDB Entry DOI: 10.7270/Q2833QV5
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM202615 (US9242943, 24) Show SMILES CC1(COCC(N)=N1)c1cccc(Nc2cccc3cc(Cl)cnc23)c1 |c:6| Show InChI InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC. US Patent					Assay Description The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...				US Patent US9242943 (2016) BindingDB Entry DOI: 10.7270/Q2833QV5
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586986 (CHEMBL5091624) Show SMILES Fc1cc(ccn1)-c1nc2[nH]c3ccncc3c2s1 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130215 (US8815881, 150) Show SMILES COc1ccc(Cl)cc1Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)N(C)C(=O)C1(C)C |t:21| Show InChI InChI=1S/C21H24ClFN4O2/c1-20(2)18(28)27(4)19(24)26-21(20,3)14-11-13(7-8-15(14)23)25-16-10-12(22)6-9-17(16)29-5/h6-11,25H,1-5H3,(H2,24,26)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50399931 (CHEMBL2181207) Show SMILES CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1 Show InChI InChI=1S/C20H21ClN4/c1-2-9-25-12-14-3-5-16(11-19(14)23-13-25)24-18-7-8-22-20-10-15(21)4-6-17(18)20/h3-8,10-11,23H,2,9,12-13H2,1H3,(H,22,24)	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	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in rat after 2 to 3 days by patch clamp assay				J Med Chem 55: 10387-404 (2012) Article DOI: 10.1021/jm300831b BindingDB Entry DOI: 10.7270/Q2N017PR
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160277 (CHEMBL3785536) Show SMILES COc1ccc(cc1)[C@@H]1[C@H](C(=O)N1C1CCN(CC1)C(=O)n1cncn1)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C25H27N5O4/c1-33-20-7-3-17(4-8-20)22-23(18-5-9-21(34-2)10-6-18)30(24(22)31)19-11-13-28(14-12-19)25(32)29-16-26-15-27-29/h3-10,15-16,19,22-23H,11-14H2,1-2H3/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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 Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123857 (US8748418, 1) Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCc3cc(Cl)cnc23)ccc1F |r,t:2| Show InChI InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123869 (US8748418, 14) Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6| Show InChI InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM123862 (US8748418, 6) Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C17H17ClF5N5O/c1-16(17(22,23)8-29-7-14(24)26-16)10-4-9(2-3-12(10)19)25-5-13-11(18)6-28(27-13)15(20)21/h2-4,6,15,25H,5,7-8H2,1H3,(H2,24,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123864 (US8748418, 8) Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@H]2CCc3cc(Cl)cnc23)ccc1F |r,t:2| Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160283 (CHEMBL3787346) Show SMILES Fc1ccc(cc1)[C@H]1[C@@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130218 (US8815881, 154) Show SMILES COc1cc(Cl)c(C)cc1Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)N(C)C(=O)C1(C)C |t:22| Show InChI InChI=1S/C22H26ClFN4O2/c1-12-9-17(18(30-6)11-15(12)23)26-13-7-8-16(24)14(10-13)22(4)21(2,3)19(29)28(5)20(25)27-22/h7-11,26H,1-6H3,(H2,25,27)/t22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123858 (US8748418, 2) Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C17H18ClF4N5O/c1-17(14(20)7-28-8-15(23)25-17)10-4-9(2-3-12(10)19)24-5-13-11(18)6-27(26-13)16(21)22/h2-4,6,14,16,24H,5,7-8H2,1H3,(H2,23,25)/t14-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50586979 (CHEMBL5084917) Show SMILES Fc1cc(ccn1)-c1cc2[nH]c3cnccc3c2cn1 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130203 (US8815881, 165) Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cc(ccc3F)C#N)ccc2F)C(C)(C)C1=O |r,c:3| Show InChI InChI=1S/C21H21F2N5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-8-15(14)22)26-17-9-12(11-24)5-7-16(17)23/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM123870 (US8748418, 15) Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6| Show InChI InChI=1S/C21H22ClF3N4O2/c1-19(2)21(24,25)20(3,29-17(26)10-31-19)13-7-12(4-5-14(13)23)28-15-9-30-16-6-11(22)8-27-18(15)16/h4-8,15,28H,9-10H2,1-3H3,(H2,26,29)/t15?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM123858 (US8748418, 2) Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C17H18ClF4N5O/c1-17(14(20)7-28-8-15(23)25-17)10-4-9(2-3-12(10)19)24-5-13-11(18)6-27(26-13)16(21)22/h2-4,6,14,16,24H,5,7-8H2,1H3,(H2,23,25)/t14-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202619 (US9242943, 28) Show SMILES C[C@]1(COCC(N)=N1)c1cc(Nc2cc(F)cc3cc(Cl)cnc23)ccc1F |r,c:6| Show InChI InChI=1S/C20H17ClF2N4O/c1-20(10-28-9-18(24)27-20)15-7-14(2-3-16(15)23)26-17-6-13(22)5-11-4-12(21)8-25-19(11)17/h2-8,26H,9-10H2,1H3,(H2,24,27)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC. US Patent					Assay Description DNA of the human APP wt gene (APP695) were used to assess the potency of the compounds in a cellular assay. The cells were seeded in 96-well microtit...				US Patent US9242943 (2016) BindingDB Entry DOI: 10.7270/Q2833QV5
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Mus musculus)	BDBM50586984 (CHEMBL5084771) Show SMILES Fc1cc(ccn1)-c1ccc2c(c1)[nH]c1ccncc21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [18F]-FEH from MAO-A in mouse brain homogenate incubated for 60 mins by imaging analysis				Citation and Details Article DOI: 10.1016/j.bmc.2021.116528 BindingDB Entry DOI: 10.7270/Q2PC3698
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM123870 (US8748418, 15) Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6| Show InChI InChI=1S/C21H22ClF3N4O2/c1-19(2)21(24,25)20(3,29-17(26)10-31-19)13-7-12(4-5-14(13)23)28-15-9-30-16-6-11(22)8-27-18(15)16/h4-8,15,28H,9-10H2,1-3H3,(H2,26,29)/t15?,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	58	n/a	n/a	n/a	n/a	4.5	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...				US Patent US8748418 (2014) BindingDB Entry DOI: 10.7270/Q2C53JJP
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50160279 (CHEMBL3787224) Show SMILES COc1ccc(cc1)[C@@H]1[C@H](N(C2CCN(CC2)C(=O)n2cncn2)C1=O)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C26H29N5O5/c1-34-20-7-4-17(5-8-20)23-24(18-6-9-21(35-2)22(14-18)36-3)31(25(23)32)19-10-12-29(13-11-19)26(33)30-16-27-15-28-30/h4-9,14-16,19,23-24H,10-13H2,1-3H3/t23-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated f...				J Med Chem 59: 2612-32 (2016) Article DOI: 10.1021/acs.jmedchem.5b01812 BindingDB Entry DOI: 10.7270/Q21R6SC7
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM130201 (US8815881, 163) Show SMILES CN1C(N)=NC(C)(c2cc(Nc3ccc(cc3C(F)(F)F)C#N)ccc2F)C(C)(C)C1=O |c:3| Show InChI InChI=1S/C22H21F4N5O/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-16(14)23)29-17-8-5-12(11-27)9-15(17)22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	4
Hoffmann-La Roche Inc.; Siena Biotech S.p.A. US Patent					Assay Description BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...				US Patent US8815881 (2014) BindingDB Entry DOI: 10.7270/Q2NZ86B5
					More data for this Ligand-Target Pair

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