Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 6780   

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
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152497 ((E)-N'-(6-Bromo-2-oxoindolin-3-ylidene)-2-(2,4...) Show SMILES Clc1ccc(CC(=O)N\N=C2\C(=O)Nc3cc(Br)ccc23)c(Cl)c1 Show InChI InChI=1S/C16H10BrCl2N3O2/c17-9-2-4-11-13(6-9)20-16(24)15(11)22-21-14(23)5-8-1-3-10(18)7-12(8)19/h1-4,6-7H,5H2,(H,21,23)(H,20,22,24)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152499 ((E)-N'-(2-oxoindolin-3-ylidene)dodecanehydrazi...) Show SMILES CCCCCCCCCCCC(=O)N\N=C1\C(=O)Nc2ccccc12 Show InChI InChI=1S/C20H29N3O2/c1-2-3-4-5-6-7-8-9-10-15-18(24)22-23-19-16-13-11-12-14-17(16)21-20(19)25/h11-14H,2-10,15H2,1H3,(H,22,24)(H,21,23,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152496 ((E)-N'-(6-bromo-2-oxoindolin-3-ylidene)-2-(3,4...) Show SMILES Clc1ccc(CC(=O)N\N=C2\C(=O)Nc3cc(Br)ccc23)cc1Cl Show InChI InChI=1S/C16H10BrCl2N3O2/c17-9-2-3-10-13(7-9)20-16(24)15(10)22-21-14(23)6-8-1-4-11(18)12(19)5-8/h1-5,7H,6H2,(H,21,23)(H,20,22,24)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152498 ((E)-N'-(6-bromo-2-oxoindolin-3-ylidene)-2- hyd...) Show SMILES Oc1ccccc1C(=O)N\N=C1\C(=O)Nc2cc(Br)ccc12 Show InChI InChI=1S/C15H10BrN3O3/c16-8-5-6-9-11(7-8)17-15(22)13(9)18-19-14(21)10-3-1-2-4-12(10)20/h1-7,20H,(H,19,21)(H,17,18,22)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152494 ((E)-2-(2,4-dichlorophenyl)-N'-(2-oxo-1-propyli...) Show SMILES CCCN1C(=O)\C(=N\NC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 Show InChI InChI=1S/C19H17Cl2N3O2/c1-2-9-24-16-6-4-3-5-14(16)18(19(24)26)23-22-17(25)10-12-7-8-13(20)11-15(12)21/h3-8,11H,2,9-10H2,1H3,(H,22,25)/b23-18+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM152495 ((E)-N'-(5-chloro-2-oxoindolin-3-ylidene)-4- me...) Show SMILES Cc1ccc(cc1)C(=O)N\N=C1\C(=O)Nc2ccc(Cl)cc12 Show InChI InChI=1S/C16H12ClN3O2/c1-9-2-4-10(5-3-9)15(21)20-19-14-12-8-11(17)6-7-13(12)18-16(14)22/h2-8H,1H3,(H,20,21)(H,18,19,22)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM50333465 ((2R,3R,4R,5R,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,...) Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:37| Show InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hazara University					Assay Description 10 µL of test samples (5 mg/mL DMSO solution) were reconstituted in 100 µL of 100 mM-phosphate buffer (pH6.8) in 96-well microplate and incubated wit...				Bioorg Chem 60: 42-8 (2015) Article DOI: 10.1016/j.bioorg.2015.03.005 BindingDB Entry DOI: 10.7270/Q2DR2T7R
					More data for this Ligand-Target Pair