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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'yonekawa' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383315
PNG
(CHEMBL2029773)
Show SMILES CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H31NO3S/c1-2-3-4-5-6-7-9-20-10-8-12-14(18)15(19)13(17)11-16-12/h12-19H,2-11H2,1H3/t12-,13-,14+,15+/m1/s1
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0.400n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383327
PNG
(CHEMBL2029772)
Show SMILES CCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H27NO3S/c1-2-3-4-5-7-18-8-6-10-12(16)13(17)11(15)9-14-10/h10-17H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
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1.80n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383321
PNG
(CHEMBL2029780)
Show SMILES O[C@@H]1CN[C@H](CCSCCc2ccccc2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H23NO3S/c17-13-10-16-12(14(18)15(13)19)7-9-20-8-6-11-4-2-1-3-5-11/h1-5,12-19H,6-10H2/t12-,13-,14+,15+/m1/s1
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3n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383323
PNG
(CHEMBL2029778)
Show SMILES O[C@@H]1CN[C@H](CCSC2CCCCC2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H25NO3S/c15-11-8-14-10(12(16)13(11)17)6-7-18-9-4-2-1-3-5-9/h9-17H,1-8H2/t10-,11-,12+,13+/m1/s1
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4n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383325
PNG
(CHEMBL2029776)
Show SMILES CC(C)CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H25NO3S/c1-8(2)3-5-17-6-4-9-11(15)12(16)10(14)7-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1
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4.40n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383324
PNG
(CHEMBL2029777)
Show SMILES O[C@@H]1CN[C@H](CCSC2CCCC2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H23NO3S/c14-10-7-13-9(11(15)12(10)16)5-6-17-8-3-1-2-4-8/h8-16H,1-7H2/t9-,10-,11+,12+/m1/s1
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6n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383319
PNG
(CHEMBL2029782)
Show SMILES O[C@@H]1CN[C@H](CCSCCNC(=O)Nc2ccccc2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H25N3O4S/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23)/t12-,13-,14+,15+/m1/s1
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12n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383328
PNG
(CHEMBL2029771)
Show SMILES CCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H23NO3S/c1-2-3-5-16-6-4-8-10(14)11(15)9(13)7-12-8/h8-15H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1
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18n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383322
PNG
(CHEMBL2029779)
Show SMILES O[C@@H]1CN[C@H](CCSCc2ccccc2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C14H21NO3S/c16-12-8-15-11(13(17)14(12)18)6-7-19-9-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2/t11-,12-,13+,14+/m1/s1
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19n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383326
PNG
(CHEMBL2029775)
Show SMILES CC(C)(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H23NO3S/c1-11(2,3)16-5-4-7-9(14)10(15)8(13)6-12-7/h7-10,12-15H,4-6H2,1-3H3/t7-,8-,9+,10+/m1/s1
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29n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383318
PNG
(CHEMBL2029783)
Show SMILES O[C@@H]1CN[C@H](CCSCC(=O)NCc2ccccc2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H24N2O4S/c19-13-9-17-12(15(21)16(13)22)6-7-23-10-14(20)18-8-11-4-2-1-3-5-11/h1-5,12-13,15-17,19,21-22H,6-10H2,(H,18,20)/t12-,13-,15+,16+/m1/s1
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30n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383314
PNG
(CHEMBL2029774)
Show SMILES CC(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21NO3S/c1-6(2)15-4-3-7-9(13)10(14)8(12)5-11-7/h6-14H,3-5H2,1-2H3/t7-,8-,9+,10+/m1/s1
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76n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383329
PNG
(CHEMBL2029770)
Show SMILES CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H19NO3S/c1-2-14-4-3-6-8(12)9(13)7(11)5-10-6/h6-13H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1
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180n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383320
PNG
(CHEMBL2029781)
Show SMILES CCCC(=O)NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H26N2O4S/c1-2-3-11(17)14-5-7-20-6-4-9-12(18)13(19)10(16)8-15-9/h9-10,12-13,15-16,18-19H,2-8H2,1H3,(H,14,17)/t9-,10-,12+,13+/m1/s1
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200n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383317
PNG
(CHEMBL2029784)
Show SMILES CCN(CC)C(=O)CCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H30N2O4S/c1-3-17(4-2)13(19)6-5-8-22-9-7-11-14(20)15(21)12(18)10-16-11/h11-12,14-16,18,20-21H,3-10H2,1-2H3/t11-,12-,14+,15+/m1/s1
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250n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383316
PNG
(CHEMBL2029785)
Show SMILES O[C@@H]1CN[C@H](CCSCCCC(=O)N2CCOCC2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H28N2O5S/c18-12-10-16-11(14(20)15(12)21)3-9-23-8-1-2-13(19)17-4-6-22-7-5-17/h11-12,14-16,18,20-21H,1-10H2/t11-,12-,14+,15+/m1/s1
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450n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383330
PNG
(CHEMBL2029769)
Show SMILES CC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C7H15NO3/c1-2-4-6(10)7(11)5(9)3-8-4/h4-11H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
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1.10E+3n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50383331
PNG
(CHEMBL2029768)
Show SMILES O[C@@H]1CN[C@H](C=C)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C7H13NO3/c1-2-4-6(10)7(11)5(9)3-8-4/h2,4-11H,1,3H2/t4-,5-,6+,7+/m1/s1
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2.70E+3n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50182798
PNG
((3R,4r,5S)-piperidine-3,4,5-triol | 1,5-Dideoxy-1,...)
Show SMILES O[C@H]1CNC[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+
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2.80E+3n/an/an/an/an/an/a5.0n/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Cytosolic beta-glucosidase


(Homo sapiens (Human))
BDBM50383315
PNG
(CHEMBL2029773)
Show SMILES CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H31NO3S/c1-2-3-4-5-6-7-9-20-10-8-12-14(18)15(19)13(17)11-16-12/h12-19H,2-11H2,1H3/t12-,13-,14+,15+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic beta-glucosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by fluorimetric analysis


J Med Chem 55: 2737-45 (2012)


Article DOI: 10.1021/jm201633y
BindingDB Entry DOI: 10.7270/Q2639QSX
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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 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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta


(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 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
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta


(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
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089680
PNG
(CHEMBL3577321)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H13F3N4/c1-2-9-10(11(17)20-12(18)19-9)7-3-5-8(6-4-7)13(14,15)16/h3-6H,2H2,1H3,(H4,17,18,19,20)
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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 human placental HexA using pNPGlcNAc substrate


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 alpha/beta


(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 1.50E+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
Beta-hexosaminidase subunit beta


(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
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089676
PNG
(CHEMBL3577317)
Show SMILES CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H15ClN4/c1-2-3-10-11(12(15)18-13(16)17-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3,(H4,15,16,17,18)
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PubMed
n/an/a 1.80E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM18780
PNG
(6-ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(OC)cc1
Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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PubMed
n/an/a 1.80E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089681
PNG
(CHEMBL3577322)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(C)c1
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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n/an/a 3.40E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta


(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 3.80E+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 alpha


(Homo sapiens (Human))
BDBM18779
PNG
(6-ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(C)cc1
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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n/an/a 4.00E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089682
PNG
(CHEMBL3577323)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1C |(-3.74,-.92,;-2.67,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;,-3.08,;1.33,-3.85,;1.34,-5.39,;0,-6.16,;-1.33,-5.39,;-1.33,-3.85,;-2.4,-3.24,)|
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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n/an/a 4.30E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089683
PNG
(CHEMBL3577324)
Show SMILES CCc1nc(N)nc(N)c1-c1cc(C)cc(C)c1
Show InChI InChI=1S/C14H18N4/c1-4-11-12(13(15)18-14(16)17-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 4.70E+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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089679
PNG
(CHEMBL3577320)
Show SMILES NCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H12ClN5/c12-7-3-1-6(2-4-7)9-8(5-13)16-11(15)17-10(9)14/h1-4H,5,13H2,(H4,14,15,16,17)
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n/an/a 1.80E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089674
PNG
(CHEMBL3577315)
Show SMILES CCc1nc(N)ncc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H12F3N3/c1-2-11-10(7-18-12(17)19-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3,(H2,17,18,19)
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n/an/a>4.00E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089673
PNG
(CHEMBL3577314)
Show SMILES CCc1nc(N)ncc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H12ClN3/c1-2-11-10(7-15-12(14)16-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H2,14,15,16)
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n/an/a>4.00E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089677
PNG
(CHEMBL3577318)
Show SMILES CC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H15ClN4/c1-7(2)11-10(12(15)18-13(16)17-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H4,15,16,17,18)
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n/an/a>4.10E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM18775
PNG
(5-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine ...)
Show SMILES Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)
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n/an/a>5.60E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089675
PNG
(CHEMBL3577316)
Show SMILES CCc1ncncc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2/c1-2-12-11(7-17-8-18-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3
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n/an/a>9.40E+5n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089678
PNG
(CHEMBL3577319)
Show SMILES CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H17ClN4/c1-2-3-4-11-12(13(16)19-14(17)18-11)9-5-7-10(15)8-6-9/h5-8H,2-4H2,1H3,(H4,16,17,18,19)
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n/an/a>1.40E+6n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))
BDBM50089672
PNG
(CHEMBL3577313)
Show SMILES CCc1nc(N)[nH]c(=O)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H12ClN3O/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17)
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n/an/a>2.10E+6n/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)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair