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There are 4 purchasable compounds for target: HEXA

Wt: 248.7
BDBM18512
Purchase
Wt: 214.2
BDBM18788
Purchase
Wt: 281.3
BDBM68267
Purchase
Wt: 197.1
BDBM50106194
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 18512,18788,68267,50106194   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-hexosaminidase subunit alpha (HexA)


(Homo sapiens (Human))
BDBM68267
PNG
(M-31860)
Show SMILES O=C1N(CC2CCCO2)C(=O)c2cccc3cccc1c23
Show InChI InChI=1S/C17H15NO3/c19-16-13-7-1-4-11-5-2-8-14(15(11)13)17(20)18(16)10-12-6-3-9-21-12/h1-2,4-5,7-8,12H,3,6,9-10H2
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PubMed
n/an/a 1.38E+5n/an/an/an/an/a25



Research Institute, Hospital for Sick Children



Assay Description
Enzyme assay based on 4-MU substrates with HTS to identify inhibitory compounds for Hex.


Chem Biol 14: 153-64 (2007)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(Homo sapiens (Human))
BDBM50106194
PNG
(1,3-dioxo-1H-benz[de]isoquinoline | 1,8-Naphthalim...)
Show SMILES O=C1NC(=O)c2cccc3cccc1c23
Show InChI InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
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n/an/a 1.80E+4n/an/an/an/an/a25



Research Institute, Hospital for Sick Children



Assay Description
Enzyme assay based on 4-MU substrates with HTS to identify inhibitory compounds for Hex.


Chem Biol 14: 153-64 (2007)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 1.70E+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 human placental HexA using pNPGlcNAc substrate


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 3.20E+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 human placental HexA using pNPGlcNAc substrate


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 1.10E+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 HexA using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 8.90E+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 HexA using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 2.70E+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 HexA alpha G269S mutant in ATSD patient fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 8.50E+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 HexA alpha G269S mutant in ATSD patient fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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 2.70E+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 HexA in normal human fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 1.40E+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 HexA in normal human fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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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PubMed
n/an/a 3.00E+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 HexA using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(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 3.10E+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 HexA using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry


J Med Chem 58: 4483-93 (2015)

More data for this
Ligand-Target Pair