Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'vázquez' and Initial = 's'   

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 (Electrophorus electricus (Electric eel))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.690	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202364 (US9238626, (-)-(Ib) HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202363 (US9238626, (+/-)-(Ib) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202362 (US9238626, (+/-)-(Ia) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C40H40ClN3O5/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.40	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202366 (US9238626, (+/-)-(Ic) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C42H44ClN3O5/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.60	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202364 (US9238626, (-)-(Ib) HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379274 (CHEMBL2011499 | US9238626, (+)-Huprine Y HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13.6	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202367 (US9238626, (+/-)-(Id) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C43H46ClN3O5/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16.3	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM15579 (CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...) Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r| Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Cagliari Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by flu...				Bioorg Med Chem Lett 22: 258-61 (2011) Article DOI: 10.1016/j.bmcl.2011.11.020 BindingDB Entry DOI: 10.7270/Q2TH8N4X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202367 (US9238626, (+/-)-(Id) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C43H46ClN3O5/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17.4	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202368 (US9238626, (+/-)-(Ie) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1| Show InChI InChI=1S/C40H32ClN3O5/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18.2	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202363 (US9238626, (+/-)-(Ib) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	32.6	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202366 (US9238626, (+/-)-(Ic) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C42H44ClN3O5/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	46.7	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202368 (US9238626, (+/-)-(Ie) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1| Show InChI InChI=1S/C40H32ClN3O5/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202365 (US9238626, (+)-(Ib) HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202364 (US9238626, (-)-(Ib) HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202362 (US9238626, (+/-)-(Ia) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C40H40ClN3O5/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	88.6	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM202365 (US9238626, (+)-(Ib) HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	98.9	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202363 (US9238626, (+/-)-(Ib) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379274 (CHEMBL2011499 | US9238626, (+)-Huprine Y HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	170	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	181	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	222	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202365 (US9238626, (+)-(Ib) HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	265	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202362 (US9238626, (+/-)-(Ia) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C40H40ClN3O5/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	350	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50379274 (CHEMBL2011499 | US9238626, (+)-Huprine Y HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	373	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202368 (US9238626, (+/-)-(Ie) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1| Show InChI InChI=1S/C40H32ClN3O5/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	510	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202364 (US9238626, (-)-(Ib) HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	513	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202363 (US9238626, (+/-)-(Ib) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	620	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM32021 (4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen...) Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 Show InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	637	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202367 (US9238626, (+/-)-(Id) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C43H46ClN3O5/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	645	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202362 (US9238626, (+/-)-(Ia) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C40H40ClN3O5/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM202366 (US9238626, (+/-)-(Ic) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C42H44ClN3O5/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 u...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202366 (US9238626, (+/-)-(Ic) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C42H44ClN3O5/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202367 (US9238626, (+/-)-(Id) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C43H46ClN3O5/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM202368 (US9238626, (+/-)-(Ie) HCl) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1| Show InChI InChI=1S/C40H32ClN3O5/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Matrix protein 2 [1-96] (Influenza A virus)	BDBM50343543 (CHEMBL499125 | N-(Hexahydro-2,5-methano-pentalen-3...) Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]C12[#6]-[#6]-3-[#6]-[#6]1-[#6]-[#6](-[#6]2)-[#6]-3 |TLB:10:9:13.11.12:6,THB:10:11:8.9:6| Show InChI InChI=1S/C11H19N3/c12-10(13)14-6-11-4-7-1-8(5-11)3-9(11)2-7/h7-9H,1-6H2,(H4,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assa...				J Med Chem 54: 2646-57 (2011) Article DOI: 10.1021/jm101334y BindingDB Entry DOI: 10.7270/Q2H41RR0
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50360811 (CHEMBL1934677) Show SMILES COc1ccc(cc1Cl)-c1c(O)c2cc(Cl)ccc2oc1=O Show InChI InChI=1S/C16H10Cl2O4/c1-21-13-4-2-8(6-11(13)18)14-15(19)10-7-9(17)3-5-12(10)22-16(14)20/h2-7,19H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Cagliari Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by flu...				Bioorg Med Chem Lett 22: 258-61 (2011) Article DOI: 10.1016/j.bmcl.2011.11.020 BindingDB Entry DOI: 10.7270/Q2TH8N4X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM202365 (US9238626, (+)-(Ib) HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1| Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.93E+3	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50379274 (CHEMBL2011499 | US9238626, (+)-Huprine Y HCl) Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description β-Secretase (BACE-1, Sigma) inhibition studies were performed by employing a peptide mimicking APP sequence as substrate (methoxycoumarin-Ser-...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM29136 (CHEMBL92401 | Euphozid | Iprazid | Iproniazid) Show SMILES CC(C)NNC(=O)c1ccncc1 Show InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Cagliari Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOA expressed in baculovirus-infected BTI insect cells assessed as conversion of p-tyramine into p-hydroxyphenyl-ace...				Bioorg Med Chem Lett 22: 258-61 (2011) Article DOI: 10.1016/j.bmcl.2011.11.020 BindingDB Entry DOI: 10.7270/Q2TH8N4X
					More data for this Ligand-Target Pair
Matrix protein 2 [1-96] (Influenza A virus)	BDBM50343541 (C-(Hexahydro-2,5-methano-pentalen-3a-yl)-methylami...) Show SMILES NCC12CC3CC1CC(C2)C3 |TLB:3:2:10.4.5:7,THB:3:4:7:9.2,1:2:10.4.5:7| Show InChI InChI=1S/C10H17N/c11-6-10-4-7-1-8(5-10)3-9(10)2-7/h7-9H,1-6,11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assa...				J Med Chem 54: 2646-57 (2011) Article DOI: 10.1021/jm101334y BindingDB Entry DOI: 10.7270/Q2H41RR0
					More data for this Ligand-Target Pair
Matrix protein 2 [1-96] (Influenza A virus)	BDBM50343546 (C-(2,5-Dimethyl-hexahydro-2,5-cyclo-pentalen-3a-yl...) Show SMILES CC12CC3CC1(C)CC3(CN)C2 |TLB:9:8:5.4:2,THB:7:5:2:11.8,7:8:5.4:2| Show InChI InChI=1S/C11H19N/c1-9-3-8-4-10(9,2)6-11(8,5-9)7-12/h8H,3-7,12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assa...				J Med Chem 54: 2646-57 (2011) Article DOI: 10.1021/jm101334y BindingDB Entry DOI: 10.7270/Q2H41RR0
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM29136 (CHEMBL92401 | Euphozid | Iprazid | Iproniazid) Show SMILES CC(C)NNC(=O)c1ccncc1 Show InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Cagliari Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by flu...				Bioorg Med Chem Lett 22: 258-61 (2011) Article DOI: 10.1016/j.bmcl.2011.11.020 BindingDB Entry DOI: 10.7270/Q2TH8N4X
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50360809 (CHEMBL1934675) Show SMILES COc1ccc(cc1Cl)-c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C16H11ClO4/c1-20-13-7-6-9(8-11(13)17)14-15(18)10-4-2-3-5-12(10)21-16(14)19/h2-8,18H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Cagliari Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by flu...				Bioorg Med Chem Lett 22: 258-61 (2011) Article DOI: 10.1016/j.bmcl.2011.11.020 BindingDB Entry DOI: 10.7270/Q2TH8N4X
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM87351 (Amsacrine hydrochloride | CHEMBL43 | MLS002153376 ...) Show SMILES COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 Show InChI InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional Autónoma de México Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophores...				Bioorg Med Chem 17: 3266-77 (2009) Article DOI: 10.1016/j.bmc.2009.03.052 BindingDB Entry DOI: 10.7270/Q21N811C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM32021 (4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen...) Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 Show InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	8.0	25
UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE US Patent					Assay Description AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...				US Patent US9238626 (2016) BindingDB Entry DOI: 10.7270/Q2T152FZ
					More data for this Ligand-Target Pair

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