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PDB code 2GK1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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-hexosaminidase subunit alpha (HexA)

  (439/440 > 99%)
(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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PubMed
270n/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-A using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as re...


ACS Med Chem Lett 4: 527-31 (2013)


BindingDB Entry DOI: 10.7270/Q2HX1GMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)

  (58/58 = 100%)
(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)


BindingDB Entry DOI: 10.7270/Q2HX1GMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)

  (58/58 = 100%)
(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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Article
PubMed
2.70E+5n/an/an/an/an/an/an/an/a



The State University of New Jersey

Curated by ChEMBL


Assay Description
Inhibition of human beta hexosaminidase


Bioorg Med Chem Lett 18: 2944-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.067
BindingDB Entry DOI: 10.7270/Q2GH9JVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output