Compile Data Set for Download or QSAR

Found 14 hits of ic50 for UniProtKB: A0A024RAJ6   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM50491601 (CHEMBL2333316) Show SMILES O=C1N(CCNCCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c2cccc3cccc1c23 Show InChI InChI=1S/C28H21N3O4/c32-25-19-9-1-5-17-6-2-10-20(23(17)19)26(33)30(25)15-13-29-14-16-31-27(34)21-11-3-7-18-8-4-12-22(24(18)21)28(31)35/h1-12,29H,13-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+3	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
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM304400 (US10143668, Compound 1d) Show SMILES CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)CC(O)CO Show InChI InChI=1S/C22H47N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(3,4)19-22(27)23(2)18-21(26)20-25/h21,25-26H,5-20H2,1-4H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM304327 (US10143668, Compound 1a) Show SMILES CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C25H53N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(3,4)19-23(31)26(2)18-21(29)24(32)25(33)22(30)20-28/h21-22,24-25,28-30,32-33H,5-20H2,1-4H3/q+1/t21-,22+,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM50034220 (2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-tri...) Show SMILES CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C Show InChI InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	7.0	n/a
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL					Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry				J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM304339 (US10143668, Compound 1b) Show SMILES CCCCCCCCCCCCCCN(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C24H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(2)18-22(30)26(3)17-20(28)23(31)24(32)21(29)19-27/h20-21,23-24,27-29,31-32H,4-19H2,1-3H3/t20-,21+,23+,24+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	4.5	n/a
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL					Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry				J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM304357 (US10143668, Compound 1c) Show SMILES CCCCCCCCCCCCN(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C22H46N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-23(2)16-20(28)24(3)15-18(26)21(29)22(30)19(27)17-25/h18-19,21-22,25-27,29-30H,4-17H2,1-3H3/t18-,19+,21+,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	7.0	n/a
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL					Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry				J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK
					More data for this Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B (Homo sapiens (Human))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL					Assay Description Inhibition of beta-N-acetylhexosaminidase (unknown origin)				J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	4.5	n/a
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL					Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry				J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human))	BDBM50507466 (CHEMBL4564362) Show SMILES CN(C)c1ccc2C(=O)N(CCNCCS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(=O)c3cccc1c23 Show InChI InChI=1S/C26H34N4O7S/c1-14(32)28-21-23(34)22(33)19(13-31)37-26(21)38-12-10-27-9-11-30-24(35)16-6-4-5-15-18(29(2)3)8-7-17(20(15)16)25(30)36/h4-8,19,21-23,26-27,31,33-34H,9-13H2,1-3H3,(H,28,32)/t19-,21-,22-,23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	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
China Agricultural University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by sub...				ACS Med Chem Lett 9: 1241-1246 (2018) Article DOI: 10.1021/acsmedchemlett.8b00406
					More data for this Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B (Homo sapiens (Human))	BDBM50190645 (CHEMBL3982827) Show SMILES CC(=O)N[C@H]1CN2[C@H](CS\C2=N/c2ccccc2)[C@@H](O)[C@H]1O Show InChI InChI=1S/C15H19N3O3S/c1-9(19)16-11-7-18-12(14(21)13(11)20)8-22-15(18)17-10-5-3-2-4-6-10/h2-6,11-14,20-21H,7-8H2,1H3,(H,16,19)/b17-15-/t11-,12+,13-,14+/m0/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.15E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Barcelona Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of beta-hexosaminidase alpha/beta in human skin fibroblast lysate using 4-MU-(2-acetamido-2-deoxy)-beta-D-glucopyranoside as substrate ass...				Eur J Med Chem 121: 926-938 (2016) Article DOI: 10.1016/j.ejmech.2015.10.038 BindingDB Entry DOI: 10.7270/Q2542QJ5
					More data for this Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B (Homo sapiens (Human))	BDBM50190644 (CHEMBL3983808) Show SMILES CCCCCCCC\N=C1/SC[C@@H]2[C@@H](O)[C@@H](O)[C@H](CN12)NC(C)=O Show InChI InChI=1S/C17H31N3O3S/c1-3-4-5-6-7-8-9-18-17-20-10-13(19-12(2)21)15(22)16(23)14(20)11-24-17/h13-16,22-23H,3-11H2,1-2H3,(H,19,21)/b18-17-/t13-,14+,15-,16+/m0/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.15E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Barcelona Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of beta-hexosaminidase alpha/beta in human skin fibroblast lysate using 4-MU-(2-acetamido-2-deoxy)-beta-D-glucopyranoside as substrate ass...				Eur J Med Chem 121: 926-938 (2016) Article DOI: 10.1016/j.ejmech.2015.10.038 BindingDB Entry DOI: 10.7270/Q2542QJ5
					More data for this Ligand-Target Pair