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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-N-acetyl-D-hexosaminidase-A/B'   
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
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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KEGG
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PC cid
PC sid
PDB
UniChem

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PDB
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
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
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