Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'andujar' and Initial = 'sa'   

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))	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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50190650 (CHEMBL3906484) Show SMILES [H][C@]12CCN(C)[C@@]1([H])[C@]1([H])c3cc4OCOc4c(O)c3C(=O)O[C@]1([H])[C@@H](O)C2 |r| Show InChI InChI=1S/C17H19NO6/c1-18-3-2-7-4-9(19)15-11(13(7)18)8-5-10-16(23-6-22-10)14(20)12(8)17(21)24-15/h5,7,9,11,13,15,19-20H,2-4,6H2,1H3/t7-,9+,11+,13-,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50190650 (CHEMBL3906484) Show SMILES [H][C@]12CCN(C)[C@@]1([H])[C@]1([H])c3cc4OCOc4c(O)c3C(=O)O[C@]1([H])[C@@H](O)C2 |r| Show InChI InChI=1S/C17H19NO6/c1-18-3-2-7-4-9(19)15-11(13(7)18)8-5-10-16(23-6-22-10)14(20)12(8)17(21)24-15/h5,7,9,11,13,15,19-20H,2-4,6H2,1H3/t7-,9+,11+,13-,15-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.14E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50190648 (CHEMBL3889595) Show SMILES [H][C@]12C[C@@H](O)C=C[C@@]11[C@@H](O)CN2Cc2cc3CCCc3cc12 |r,c:5,@@:11,TLB:2:1:21.13.12:8.10| Show InChI InChI=1S/C18H21NO2/c20-14-4-5-18-15-7-12-3-1-2-11(12)6-13(15)9-19(10-17(18)21)16(18)8-14/h4-7,14,16-17,20-21H,1-3,8-10H2/t14-,16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50221066 ((-)-lycorine | 9,10-(methylenedioxy)-3,12-didehydr...) Show SMILES O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O |r,t:2| Show InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50190651 (CHEMBL3956367) Show SMILES [H][C@]12CN(Cc3cc4OCOc4cc13)[C@@]1([H])[C@H](OC)[C@@H](O)CC=C21 |r,t:25| Show InChI InChI=1S/C17H19NO4/c1-20-17-13(19)3-2-10-12-7-18(16(10)17)6-9-4-14-15(5-11(9)12)22-8-21-14/h2,4-5,12-13,16-17,19H,3,6-8H2,1H3/t12-,13+,16-,17-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50190649 (Montanine) Show SMILES [H][C@]12C[C@H](O)[C@@H](OC)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:8| Show InChI InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13-,14-,15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50190651 (CHEMBL3956367) Show SMILES [H][C@]12CN(Cc3cc4OCOc4cc13)[C@@]1([H])[C@H](OC)[C@@H](O)CC=C21 |r,t:25| Show InChI InChI=1S/C17H19NO4/c1-20-17-13(19)3-2-10-12-7-18(16(10)17)6-9-4-14-15(5-11(9)12)22-8-21-14/h2,4-5,12-13,16-17,19H,3,6-8H2,1H3/t12-,13+,16-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50190647 (CHEMBL3978970) Show SMILES [H][C@]12C[C@H](O)[C@@H](O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:7| Show InChI InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50190648 (CHEMBL3889595) Show SMILES [H][C@]12C[C@@H](O)C=C[C@@]11[C@@H](O)CN2Cc2cc3CCCc3cc12 |r,c:5,@@:11,TLB:2:1:21.13.12:8.10| Show InChI InChI=1S/C18H21NO2/c20-14-4-5-18-15-7-12-3-1-2-11(12)6-13(15)9-19(10-17(18)21)16(18)8-14/h4-7,14,16-17,20-21H,1-3,8-10H2/t14-,16-,17-,18-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50221066 ((-)-lycorine | 9,10-(methylenedioxy)-3,12-didehydr...) Show SMILES O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O |r,t:2| Show InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based ...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50190647 (CHEMBL3978970) Show SMILES [H][C@]12C[C@H](O)[C@@H](O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:7| Show InChI InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50190649 (Montanine) Show SMILES [H][C@]12C[C@H](O)[C@@H](OC)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:8| Show InChI InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13-,14-,15-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
Universidad Nacional de San Juan Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by DTNB-based s...				J Nat Prod 79: 1241-8 (2016) Article DOI: 10.1021/acs.jnatprod.5b00785 BindingDB Entry DOI: 10.7270/Q2WM1GBJ
					More data for this Ligand-Target Pair