Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with Target = 'Beta-hexosaminidase subunit beta'   

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))	BDBM40762 (Iminocyclitol, 4) Show SMILES CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |r| Show InChI InChI=1S/C8H16N2O4/c1-4(12)9-8-7(14)6(13)5(3-11)10(8)2/h5-8,11,13-14H,3H2,1-2H3,(H,9,12)/t5-,6-,7+,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					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))	BDBM40761 (Iminocyclitol, 3) Show SMILES CC(=O)N[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H14N2O4/c1-3(11)8-7-6(13)5(12)4(2-10)9-7/h4-7,9-10,12-13H,2H2,1H3,(H,8,11)/t4-,5-,6+,7+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM40760 (Iminocyclitol, 2) Show SMILES CN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O |r| Show InChI InChI=1S/C8H16N2O4/c1-4(12)9-8-7(14)6(13)5(3-11)10(8)2/h5-8,11,13-14H,3H2,1-2H3,(H,9,12)/t5-,6-,7+,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513954 (CHEMBL4527453) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(NC)S2 |r,t:13| Show InChI InChI=1S/C8H14N2O4S/c1-9-8-10-4-6(13)5(12)3(2-11)14-7(4)15-8/h3-7,11-13H,2H2,1H3,(H,9,10)/t3-,4-,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside as subs...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50327038 ((3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,...) Show SMILES CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:1| Show InChI InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of human HexB				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM40759 (Iminocyclitol, 1) Show SMILES CC(=O)N[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C7H14N2O4/c1-3(11)8-7-6(13)5(12)4(2-10)9-7/h4-7,9-10,12-13H,2H2,1H3,(H,8,11)/t4-,5-,6+,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50327038 ((3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,...) Show SMILES CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:1| Show InChI InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as re...				ACS Med Chem Lett 4: 527-31 (2013) Article DOI: 10.1021/ml300475m BindingDB Entry DOI: 10.7270/Q2HX1GMT
					More data for this Ligand-Target Pair				3D Structure (crystal)
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))	BDBM205423 (US9243020, 17 | US9815861, Example 17) Show SMILES CNC1=N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1 |r,t:2| Show InChI InChI=1S/C8H13FN2O3S/c1-10-8-11-4-6(13)5(12)3(2-9)14-7(4)15-8/h3-7,12-13H,2H2,1H3,(H,10,11)/t3-,4-,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM40763 (Iminocyclitol, 6) Show SMILES CN1CC(NC(C)=O)C(O)C(O)C1CO Show InChI InChI=1S/C9H18N2O4/c1-5(13)10-6-3-11(2)7(4-12)9(15)8(6)14/h6-9,12,14-15H,3-4H2,1-2H3,(H,10,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507470 (CHEMBL4448965) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Cl)ccc(C1=O)c23 |r| Show InChI InChI=1S/C24H28ClN3O7S/c1-12(30)27-19-21(32)20(31)17(11-29)35-24(19)36-10-8-26-7-9-28-22(33)14-4-2-3-13-16(25)6-5-15(18(13)14)23(28)34/h2-6,17,19-21,24,26,29,31-32H,7-11H2,1H3,(H,27,30)/t17-,19-,20-,21-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513934 (CHEMBL4443587) Show SMILES [H][C@]12O[C@H](C(F)F)[C@@H](O)[C@H](O)[C@@]1([H])N=C(NC)S2 |r,t:14| Show InChI InChI=1S/C8H12F2N2O3S/c1-11-8-12-2-3(13)4(14)5(6(9)10)15-7(2)16-8/h2-7,13-14H,1H3,(H,11,12)/t2-,3-,4+,5+,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513958 (CHEMBL4473252) Show SMILES [H][C@]12O[C@H](CF)[C@@H](O)[C@H](O)[C@@]1([H])N=C(S2)N(C)C |r,c:13| Show InChI InChI=1S/C9H15FN2O3S/c1-12(2)9-11-5-7(14)6(13)4(3-10)15-8(5)16-9/h4-8,13-14H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507475 (CHEMBL4435797) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(Cl)ccc(C1=O)c23 |r| Show InChI InChI=1S/C25H30ClN3O7S/c1-13(31)28-20-22(33)21(32)18(12-30)36-25(20)37-11-9-27-8-3-10-29-23(34)15-5-2-4-14-17(26)7-6-16(19(14)15)24(29)35/h2,4-7,18,20-22,25,27,30,32-33H,3,8-12H2,1H3,(H,28,31)/t18-,20-,21-,22-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507463 (CHEMBL4452208) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(Cl)ccc(C1=O)c23 |r| Show InChI InChI=1S/C25H30ClN3O7S/c1-13(31)28-20-22(33)21(32)18(12-30)36-25(20)37-11-3-8-27-9-10-29-23(34)15-5-2-4-14-17(26)7-6-16(19(14)15)24(29)35/h2,4-7,18,20-22,25,27,30,32-33H,3,8-12H2,1H3,(H,28,31)/t18-,20-,21-,22-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					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
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507469 (CHEMBL4454357) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(C1=O)c23 |r| Show InChI InChI=1S/C26H32ClN3O7S/c1-14(32)29-21-23(34)22(33)19(13-31)37-26(21)38-12-4-10-28-9-3-11-30-24(35)16-6-2-5-15-18(27)8-7-17(20(15)16)25(30)36/h2,5-8,19,21-23,26,28,31,33-34H,3-4,9-13H2,1H3,(H,29,32)/t19-,21-,22-,23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507472 (CHEMBL4548064) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(Br)ccc(C1=O)c23 |r| Show InChI InChI=1S/C25H30BrN3O7S/c1-13(31)28-20-22(33)21(32)18(12-30)36-25(20)37-11-9-27-8-3-10-29-23(34)15-5-2-4-14-17(26)7-6-16(19(14)15)24(29)35/h2,4-7,18,20-22,25,27,30,32-33H,3,8-12H2,1H3,(H,28,31)/t18-,20-,21-,22-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507462 (CHEMBL4548738) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Br)ccc(C1=O)c23 |r| Show InChI InChI=1S/C24H28BrN3O7S/c1-12(30)27-19-21(32)20(31)17(11-29)35-24(19)36-10-8-26-7-9-28-22(33)14-4-2-3-13-16(25)6-5-15(18(13)14)23(28)34/h2-6,17,19-21,24,26,29,31-32H,7-11H2,1H3,(H,27,30)/t17-,19-,20-,21-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513955 (CHEMBL4483089) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(S2)N(C)CC |r,c:13| Show InChI InChI=1S/C10H18N2O4S/c1-3-12(2)10-11-6-8(15)7(14)5(4-13)16-9(6)17-10/h5-9,13-15H,3-4H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM205425 (US9243020, 20 | US9815861, Example 20) Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1 |r,t:3| Show InChI InChI=1S/C9H14F2N2O3S/c1-13(2)9-12-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,1-2H3/t3-,4-,5+,6+,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507476 (CHEMBL4555514) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCCN1C(=O)c2cccc3c(Br)ccc(C1=O)c23 |r| Show InChI InChI=1S/C26H32BrN3O7S/c1-14(32)29-21-23(34)22(33)19(13-31)37-26(21)38-12-4-10-28-9-3-11-30-24(35)16-6-2-5-15-18(27)8-7-17(20(15)16)25(30)36/h2,5-8,19,21-23,26,28,31,33-34H,3-4,9-13H2,1H3,(H,29,32)/t19-,21-,22-,23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM141965 (US8927507, 16) Show SMILES CN(CC=C)C1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:5| Show InChI InChI=1S/C11H18N2O4S/c1-3-4-13(2)11-12-7-9(16)8(15)6(5-14)17-10(7)18-11/h3,6-10,14-16H,1,4-5H2,2H3/t6-,7-,8-,9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM40765 (Iminocyclitol, 8) Show SMILES CN1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O |r| Show InChI InChI=1S/C7H14N2O7S/c1-3(10)8-6-4(11)5(12)7(9(6)2)16-17(13,14)15/h4-7,11-12H,1-2H3,(H,8,10)(H,13,14,15)/p-1/t4-,5-,6-,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.				Chem Biol 8: 701-11 (2001) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50507471 (CHEMBL4540913) Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(Br)ccc(C1=O)c23 |r| Show InChI InChI=1S/C25H30BrN3O7S/c1-13(31)28-20-22(33)21(32)18(12-30)36-25(20)37-11-3-8-27-9-10-29-23(34)15-5-2-4-14-17(26)7-6-16(19(14)15)24(29)35/h2,4-7,18,20-22,25,27,30,32-33H,3,8-12H2,1H3,(H,28,31)/t18-,20-,21-,22-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mi...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406 BindingDB Entry DOI: 10.7270/Q2ZS30VK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM205422 (US9243020, 9 | US9815861, Example 9) Show SMILES CNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2F)S1 |r,t:2| Show InChI InChI=1S/C8H13FN2O3S/c1-10-8-11-5-4(9)6(13)3(2-12)14-7(5)15-8/h3-7,12-13H,2H2,1H3,(H,10,11)/t3-,4-,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513949 (CHEMBL4476839) Show SMILES [H][C@]12O[C@H](CF)[C@@H](O)[C@@H](F)[C@@]1([H])N=C(NC)S2 |r,t:13| Show InChI InChI=1S/C8H12F2N2O2S/c1-11-8-12-5-4(10)6(13)3(2-9)14-7(5)15-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4+,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513960 (CHEMBL4561925) Show SMILES [H][C@]12O[C@H](C(F)F)[C@@H](O)[C@H](O)[C@@]1([H])N=C(NCCC)S2 |r,t:14| Show InChI InChI=1S/C10H16F2N2O3S/c1-2-3-13-10-14-4-5(15)6(16)7(8(11)12)17-9(4)18-10/h4-9,15-16H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7+,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM205420 (US9243020, 2 | US9815861, Example 2) Show SMILES CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1 |r,t:3| Show InChI InChI=1S/C9H16N2O3S/c1-2-10-9-11-5-3-6(13)7(4-12)14-8(5)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6+,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50323697 ((3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL...) Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:3| Show InChI InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513957 (CHEMBL4456515) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(NCCF)S2 |r,t:13| Show InChI InChI=1S/C9H15FN2O4S/c10-1-2-11-9-12-5-7(15)6(14)4(3-13)16-8(5)17-9/h4-8,13-15H,1-3H2,(H,11,12)/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513965 (CHEMBL4578331) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(S2)N1CCC(F)CC1 |r,c:13| Show InChI InChI=1S/C12H19FN2O4S/c13-6-1-3-15(4-2-6)12-14-8-10(18)9(17)7(5-16)19-11(8)20-12/h6-11,16-18H,1-5H2/t7-,8-,9-,10-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513964 (CHEMBL4454942) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(S2)N1CC[C@@H](F)C1 |r,c:13| Show InChI InChI=1S/C11H17FN2O4S/c12-5-1-2-14(3-5)11-13-7-9(17)8(16)6(4-15)18-10(7)19-11/h5-10,15-17H,1-4H2/t5-,6-,7-,8-,9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM205428 (US9243020, 33 | US9815861, Example 33) Show SMILES CNC1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@H]2F)S1 |r,t:2| Show InChI InChI=1S/C8H11F3N2O2S/c1-12-8-13-3-2(9)4(14)5(6(10)11)15-7(3)16-8/h2-7,14H,1H3,(H,12,13)/t2-,3+,4-,5-,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513931 (CHEMBL4444446) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@@H](F)[C@@]1([H])N=C(NC)S2 |r,t:13| Show InChI InChI=1S/C8H13FN2O3S/c1-10-8-11-5-4(9)6(13)3(2-12)14-7(5)15-8/h3-7,12-13H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513959 (CHEMBL4465511) Show SMILES [H][C@]12O[C@H](CF)[C@@H](O)[C@H](F)[C@@]1([H])N=C(NC)S2 |r,t:13| Show InChI InChI=1S/C8H12F2N2O2S/c1-11-8-12-5-4(10)6(13)3(2-9)14-7(5)15-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4-,5-,6-,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM142083 (US8933040, 7) Show SMILES OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCCC1 |r,c:6| Show InChI InChI=1S/C11H18N2O4S/c14-5-6-8(15)9(16)7-10(17-6)18-11(12-7)13-3-1-2-4-13/h6-10,14-16H,1-5H2/t6-,7-,8-,9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM205426 (US9243020, 27 | US9815861, Example 27) Show SMILES CNC1=N[C@@H]2C[C@H](O)[C@H](O[C@@H]2S1)C(F)F |r,t:2| Show InChI InChI=1S/C8H12F2N2O2S/c1-11-8-12-3-2-4(13)5(6(9)10)14-7(3)15-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4+,5+,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513956 (CHEMBL4448352) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](F)[C@@]1([H])N=C(NCC)S2 |r,t:13| Show InChI InChI=1S/C9H15FN2O3S/c1-2-11-9-12-6-5(10)7(14)4(3-13)15-8(6)16-9/h4-8,13-14H,2-3H2,1H3,(H,11,12)/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513937 (CHEMBL4520749) Show SMILES [H][C@]12O[C@H](CO)C[C@H](O)[C@@]1([H])N=C(NCC)S2 |r,t:12| Show InChI InChI=1S/C9H16N2O3S/c1-2-10-9-11-7-6(13)3-5(4-12)14-8(7)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513941 (CHEMBL4519186) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](OC)[C@@]1([H])N=C(NCC)S2 |r,t:14| Show InChI InChI=1S/C10H18N2O4S/c1-3-11-10-12-6-8(15-2)7(14)5(4-13)16-9(6)17-10/h5-9,13-14H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513953 (CHEMBL4449194) Show SMILES [H][C@]12O[C@H](CF)[C@@H](O)[C@H](O)[C@@]1([H])N=C(NCC=C)S2 |r,t:13| Show InChI InChI=1S/C10H15FN2O3S/c1-2-3-12-10-13-6-8(15)7(14)5(4-11)16-9(6)17-10/h2,5-9,14-15H,1,3-4H2,(H,12,13)/t5-,6-,7-,8-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513952 (CHEMBL4576476) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](F)[C@@]1([H])N=C(S2)N(C)C |r,c:13| Show InChI InChI=1S/C9H15FN2O3S/c1-12(2)9-11-6-5(10)7(14)4(3-13)15-8(6)16-9/h4-8,13-14H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513951 (CHEMBL4583010) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)[C@H](F)[C@@]1([H])N=C(NCCC)S2 |r,t:13| Show InChI InChI=1S/C10H17FN2O3S/c1-2-3-12-10-13-7-6(11)8(15)5(4-14)16-9(7)17-10/h5-9,14-15H,2-4H2,1H3,(H,12,13)/t5-,6-,7-,8-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50513938 (CHEMBL4552866) Show SMILES [H][C@]12O[C@H](CO)[C@@H](O)C[C@@]1([H])N=C(N)S2 |r,t:12| Show InChI InChI=1S/C7H12N2O3S/c8-7-9-3-1-4(11)5(2-10)12-6(3)13-7/h3-6,10-11H,1-2H2,(H2,8,9)/t3-,4+,5-,6-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substra...				J Med Chem 62: 10062-10097 (2019) Article DOI: 10.1021/acs.jmedchem.9b01090 BindingDB Entry DOI: 10.7270/Q21G0QMH
					More data for this Ligand-Target Pair

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