Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 3590   

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
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM36548 (N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...) Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1 Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.690	-53.2	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM36547 (N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...) Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1 Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	-51.8	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM36546 (N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...) Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10	-50.4	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM36549 (N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...) Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26.7	-44.0	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50182804 (2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...) Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	540	-36.4	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM36550 (N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...) Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	-33.5	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM50182804 (2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...) Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.36E+4	-26.9	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM36547 (N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...) Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1 Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.02E+5	-23.2	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM36546 (N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...) Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.08E+5	-23.0	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM36549 (N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...) Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.45E+5	-22.3	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM36550 (N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...) Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.55E+5	-22.1	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM36548 (N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...) Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1 Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.76E+5	-21.8	n/a	n/a	n/a	n/a	n/a	4.25	30
Academia Sinica					Assay Description Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.				ACS Chem Biol 5: 489-97 (2010) Article DOI: 10.1021/cb100011u BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
					More data for this Ligand-Target Pair