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Compile Data Set for Download or QSAR

Found 94 hits of ki 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))
BDBM36548
PNG
(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)
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0.690 -12.7n/an/an/an/an/a4.2530



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 (Hex B)


(Homo sapiens (Human))
BDBM36547
PNG
(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)
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1.20 -12.4n/an/an/an/an/a4.2530



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 (Hex B)


(Homo sapiens (Human))
BDBM36546
PNG
(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)
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2.10 -12.0n/an/an/an/an/a4.2530



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 (Hex B)


(Homo sapiens (Human))
BDBM40762
PNG
(Iminocyclitol, 4)
Show SMILES CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
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
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24n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM36549
PNG
(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)
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26.7 -10.5n/an/an/an/an/a4.2530



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 (Hex B)


(Homo sapiens (Human))
BDBM40761
PNG
(Iminocyclitol, 3)
Show SMILES CC(=O)N[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
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
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40n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM40760
PNG
(Iminocyclitol, 2)
Show SMILES CN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
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
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65n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM50513954
PNG
(CHEMBL4527453)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
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
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70n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50327038
PNG
((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
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
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190n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM40759
PNG
(Iminocyclitol, 1)
Show SMILES CC(=O)N[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
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
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240n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM50327038
PNG
((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
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
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290n/an/an/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
3D
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50182804
PNG
(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
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540 -8.69n/an/an/an/an/a4.2530



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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491619
PNG
(CHEMBL2385922)
Show SMILES COc1ccc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C22H20N2O3/c1-27-17-10-8-15(9-11-17)14-23-12-13-24-21(25)18-6-2-4-16-5-3-7-19(20(16)18)22(24)26/h2-11,23H,12-14H2,1H3
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630n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491610
PNG
(CHEMBL2385089)
Show SMILES COc1ccc(OCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1OC
Show InChI InChI=1S/C24H24N2O5/c1-29-20-10-9-17(15-21(20)30-2)31-14-12-25-11-13-26-23(27)18-7-3-5-16-6-4-8-19(22(16)18)24(26)28/h3-10,15,25H,11-14H2,1-2H3
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690n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM205423
PNG
(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
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
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790n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM40763
PNG
(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)
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860n/an/an/an/an/an/an/an/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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491612
PNG
(CHEMBL2385933)
Show SMILES COc1cccc(OCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)c1
Show InChI InChI=1S/C23H22N2O4/c1-28-17-7-4-8-18(15-17)29-14-12-24-11-13-25-22(26)19-9-2-5-16-6-3-10-20(21(16)19)23(25)27/h2-10,15,24H,11-14H2,1H3
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930n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491617
PNG
(CHEMBL2385932)
Show SMILES COc1ccc(OCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C23H22N2O4/c1-28-17-8-10-18(11-9-17)29-15-13-24-12-14-25-22(26)19-6-2-4-16-5-3-7-20(21(16)19)23(25)27/h2-11,24H,12-15H2,1H3
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1.04E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491613
PNG
(CHEMBL2385919)
Show SMILES COc1ccc(NCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C23H23N3O3/c1-29-18-10-8-17(9-11-18)25-13-12-24-14-15-26-22(27)19-6-2-4-16-5-3-7-20(21(16)19)23(26)28/h2-11,24-25H,12-15H2,1H3
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1.08E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491615
PNG
(CHEMBL2385935)
Show SMILES COc1ccc(SCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C23H22N2O3S/c1-28-17-8-10-18(11-9-17)29-15-13-24-12-14-25-22(26)19-6-2-4-16-5-3-7-20(21(16)19)23(25)27/h2-11,24H,12-15H2,1H3
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1.13E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50182804
PNG
(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
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1.20E+3n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM50507470
PNG
(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
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
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1.20E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491606
PNG
(CHEMBL2385936)
Show SMILES COc1ccc(OCCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C24H24N2O4/c1-29-18-9-11-19(12-10-18)30-16-4-13-25-14-15-26-23(27)20-7-2-5-17-6-3-8-21(22(17)20)24(26)28/h2-3,5-12,25H,4,13-16H2,1H3
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1.23E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50513934
PNG
(CHEMBL4443587)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1
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
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1.30E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491609
PNG
(CHEMBL2385934)
Show SMILES COc1ccccc1OCCNCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H22N2O4/c1-28-19-10-2-3-11-20(19)29-15-13-24-12-14-25-22(26)17-8-4-6-16-7-5-9-18(21(16)17)23(25)27/h2-11,24H,12-15H2,1H3
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1.35E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50507475
PNG
(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
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
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1.60E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50507463
PNG
(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
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
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1.60E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50513958
PNG
(CHEMBL4473252)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1
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
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1.60E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36550
PNG
(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)
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1.70E+3 -8.00n/an/an/an/an/a4.2530



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 (Hex B)


(Homo sapiens (Human))
BDBM50507469
PNG
(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
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
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1.80E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50507472
PNG
(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
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
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1.80E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491618
PNG
(CHEMBL42904)
Show SMILES NCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C14H12N2O2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8,15H2
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2.09E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50507462
PNG
(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
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
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2.60E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50024717
PNG
(2-(2-Dimethylamino-ethyl)-benzo[de]isoquinoline-1,...)
Show SMILES CN(C)CCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C16H16N2O2/c1-17(2)9-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,9-10H2,1-2H3
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2.81E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491614
PNG
(CHEMBL2385939)
Show SMILES O=C1N(CCNCCOc2ccc3OCOc3c2)C(=O)c2cccc3cccc1c23
Show InChI InChI=1S/C23H20N2O5/c26-22-17-5-1-3-15-4-2-6-18(21(15)17)23(27)25(22)11-9-24-10-12-28-16-7-8-19-20(13-16)30-14-29-19/h1-8,13,24H,9-12,14H2
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3.00E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/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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3.22E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50513955
PNG
(CHEMBL4483089)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
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
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3.60E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM205425
PNG
(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
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
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3.90E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491604
PNG
(CHEMBL2385941)
Show SMILES COC(=O)c1ccc(OCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1
Show InChI InChI=1S/C24H22N2O5/c1-30-24(29)17-8-10-18(11-9-17)31-15-13-25-12-14-26-22(27)19-6-2-4-16-5-3-7-20(21(16)19)23(26)28/h2-11,25H,12-15H2,1H3
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4.20E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491605
PNG
(CHEMBL2385937)
Show SMILES COc1cccc(OCCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)c1
Show InChI InChI=1S/C24H24N2O4/c1-29-18-8-4-9-19(16-18)30-15-5-12-25-13-14-26-23(27)20-10-2-6-17-7-3-11-21(22(17)20)24(26)28/h2-4,6-11,16,25H,5,12-15H2,1H3
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4.39E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM50507476
PNG
(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
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
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4.40E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM141965
PNG
(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
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
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4.50E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491603
PNG
(CHEMBL2385921)
Show SMILES COc1ccc(NCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)c(OC)c1
Show InChI InChI=1S/C24H25N3O4/c1-30-17-9-10-20(21(15-17)31-2)26-12-11-25-13-14-27-23(28)18-7-3-5-16-6-4-8-19(22(16)18)24(27)29/h3-10,15,25-26H,11-14H2,1-2H3
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4.63E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491611
PNG
(CHEMBL2385924)
Show SMILES COc1ccc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1OC
Show InChI InChI=1S/C23H22N2O4/c1-28-19-10-9-15(13-20(19)29-2)14-24-11-12-25-22(26)17-7-3-5-16-6-4-8-18(21(16)17)23(25)27/h3-10,13,24H,11-12,14H2,1-2H3
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4.99E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM40765
PNG
(Iminocyclitol, 8)
Show SMILES CN1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O
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
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5.00E+3n/an/an/an/an/an/an/an/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 (Hex B)


(Homo sapiens (Human))
BDBM50507471
PNG
(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
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
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5.10E+3n/an/an/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 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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50491602
PNG
(CHEMBL2385923)
Show SMILES COc1cccc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)c1
Show InChI InChI=1S/C22H20N2O3/c1-27-17-8-2-5-15(13-17)14-23-11-12-24-21(25)18-9-3-6-16-7-4-10-19(20(16)18)22(24)26/h2-10,13,23H,11-12,14H2,1H3
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6.22E+3n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins pr...


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))
BDBM205422
PNG
(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
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
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8.10E+3n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM205420
PNG
(US9243020, 2 | US9815861, Example 2)
Show SMILES CCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
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
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>1.00E+4n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50513960
PNG
(CHEMBL4561925)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1
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
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>1.00E+4n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair
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