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Compile Data Set for Download or QSAR

Found 12 hits of ic50 for UniProtKB: P07686   
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 beta (Hex B)


(Homo sapiens (Human))
BDBM304400
PNG
(US10143668, Compound 1d)
Show SMILES CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)CC(O)CO
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Article
n/an/a 3.10E+3n/an/an/an/an/an/a



GRI BIO, INC.

US Patent




US Patent US10143668 (2018)


Article DOI: 10.1021/jm701159t
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 |r|
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n/an/a 3.80E+3n/an/an/an/an/an/a



GRI BIO, INC.

US Patent




US Patent US10143668 (2018)


Article DOI: 10.1021/jm701159t
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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n/an/a 4.20E+3n/an/an/an/an/an/a



GRI BIO, INC.

US Patent




US Patent US10143668 (2018)


Article DOI: 10.1021/jm701159t
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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Article
PubMed
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
More data for this
Ligand-Target Pair
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 |r|
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n/an/a 4.90E+3n/an/an/an/an/an/a



GRI BIO, INC.

US Patent




US Patent US10143668 (2018)


Article DOI: 10.1021/jm701159t
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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PubMed
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
More data for this
Ligand-Target Pair
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 |r|
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n/an/a 1.23E+4n/an/an/an/an/an/a



GRI BIO, INC.

US Patent




US Patent US10143668 (2018)


Article DOI: 10.1021/jm701159t
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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Article
PubMed
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
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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PubMed
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
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 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
More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50190644
PNG
(CHEMBL3983808)
Show SMILES [H][C@]12CS\C(=N/CCCCCCCC)N1C[C@H](NC(C)=O)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
Beta-N-acetyl-D-hexosaminidase-A/B


(Homo sapiens (Human))
BDBM50190645
PNG
(CHEMBL3982827)
Show SMILES [H][C@]12CS\C(=N/c3ccccc3)N1C[C@H](NC(C)=O)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair