Compile Data Set for Download or QSAR

Found 35 hits with Last Name = 'marikova' and Initial = 'j'   

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
Cholinesterase (Homo sapiens (Human))	BDBM50508727 ((+)-Aromoline | CHEMBL508781) Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Mixed-type inhibition of human BuChE assessed as enzyme-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analys...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508727 ((+)-Aromoline | CHEMBL508781) Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.97E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Mixed-type inhibition of human BuChE assessed as enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk p...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50038879 ((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...) Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50199522 ((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...) Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4| 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+/t10-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508727 ((+)-Aromoline | CHEMBL508781) Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	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	DrugBank PDB Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50292332 (2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...) Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508729 (CHEMBL4548293) Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)c(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4OC)c3)c2cc1O Show InChI InChI=1S/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	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	DrugBank Article PubMed	n/a	n/a	4.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508729 (CHEMBL4548293) Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)c(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4OC)c3)c2cc1O Show InChI InChI=1S/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50508728 (CHEMBL4590539) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r| Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508731 (CHEMBL4585711) Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1Oc1c2CN(C)CCc2cc(OC)c1OC Show InChI InChI=1S/C30H36N2O5/c1-31-12-10-21-16-28(35-4)30(36-5)29(24(21)18-31)37-27-17-23-20(15-26(27)34-3)11-13-32(2)25(23)14-19-6-8-22(33)9-7-19/h6-9,15-17,25,33H,10-14,18H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508730 (Oxyberberine) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC Show InChI InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508728 (CHEMBL4590539) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r| Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508726 (CHEBI:7714 | NSC-251534 | OBAMEGINE) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4O)cc3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50292332 (2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...) Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508730 (Oxyberberine) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC Show InChI InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508731 (CHEMBL4585711) Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1Oc1c2CN(C)CCc2cc(OC)c1OC Show InChI InChI=1S/C30H36N2O5/c1-31-12-10-21-16-28(35-4)30(36-5)29(24(21)18-31)37-27-17-23-20(15-26(27)34-3)11-13-32(2)25(23)14-19-6-8-22(33)9-7-19/h6-9,15-17,25,33H,10-14,18H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50241654 ((+)-berbamine | Berbamine | CHEMBL504323) Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r| Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508726 (CHEBI:7714 | NSC-251534 | OBAMEGINE) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4O)cc3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50199522 ((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...) Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4| 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+/t10-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50508727 ((+)-Aromoline | CHEMBL508781) Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50508728 (CHEMBL4590539) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc(CN(CC)CC)c4O)cc3 |r| Show InChI InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50241654 ((+)-berbamine | Berbamine | CHEMBL504323) Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r| Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.42E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50203126 (3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.45E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin)				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50508727 ((+)-Aromoline | CHEMBL508781) Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.89E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50508730 (Oxyberberine) Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CCn3c(=O)c2c1OC Show InChI InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50241654 ((+)-berbamine | Berbamine | CHEMBL504323) Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r| Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50508726 (CHEBI:7714 | NSC-251534 | OBAMEGINE) Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4O)cc3 |r| Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50508731 (CHEMBL4585711) Show SMILES COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1Oc1c2CN(C)CCc2cc(OC)c1OC Show InChI InChI=1S/C30H36N2O5/c1-31-12-10-21-16-28(35-4)30(36-5)29(24(21)18-31)37-27-17-23-20(15-26(27)34-3)11-13-32(2)25(23)14-19-6-8-22(33)9-7-19/h6-9,15-17,25,33H,10-14,18H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50292332 (2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...) Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...				J Nat Prod 82: 239-248 (2019) Article DOI: 10.1021/acs.jnatprod.8b00592 BindingDB Entry DOI: 10.7270/Q2NZ8BXF
					More data for this Ligand-Target Pair