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Compile Data Set for Download or QSAR

Found 14 hits of ic50 for UniProtKB: A0A024RAJ6   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50491601
PNG
(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
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n/an/a 3.10E+3n/an/an/an/an/an/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
PNG
(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
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n/an/a 3.10E+3n/an/an/an/an/an/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
PNG
(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
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n/an/a 3.80E+3n/an/an/an/an/an/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
PNG
(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
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US Patent
n/an/a 4.20E+3n/an/an/an/an/an/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
PNG
(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)
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n/an/a 4.50E+3n/an/an/an/a7.0n/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
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM304339
PNG
(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
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n/an/a 4.90E+3n/an/an/an/an/an/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
PNG
(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)
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n/an/a 9.10E+3n/an/an/an/a4.5n/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
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM304357
PNG
(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
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n/an/a 1.23E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 1.50E+4n/an/an/an/a7.0n/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
PNG
(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)
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n/an/a 1.50E+4n/an/an/an/an/an/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
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM18788
PNG
(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)
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n/an/a 3.80E+4n/an/an/an/a4.5n/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
PNG
(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
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n/an/a>1.00E+5n/an/an/an/an/an/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
PNG
(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
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n/an/a 3.15E+5n/an/an/an/an/an/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
PNG
(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
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n/an/a 3.15E+5n/an/an/an/an/an/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