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Compile Data Set for Download or QSAR

Found 6 hits of ki data for polymerid = 50004675,50006743   
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
Protein O-GlcNAcase


(Rattus norvegicus)
BDBM50531967
PNG
(Pugnac)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
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50n/an/an/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of rat spleen OGA


Bioorg Med Chem Lett 29: 802-805 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.021
BindingDB Entry DOI: 10.7270/Q2R49V85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase


(Pseudomonas aeruginosa)
BDBM50386412
PNG
(CHEMBL2047302)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by ...


ACS Med Chem Lett 3: 238-242 (2012)


Article DOI: 10.1021/ml2002746
BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase


(Pseudomonas aeruginosa)
BDBM50335524
PNG
(CHEMBL254583 | O-(2-Deoxy-2-N-2-ethylbutyryl-D-glu...)
Show SMILES CCC(CC)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=NOC(=O)Nc1ccccc1 |w:18.19|
Show InChI InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/t13-,14-,15-,16-/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



University of Manitoba

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 nagZ gene after 1.5 hrs by fluoresence spectrophotometry


Antimicrob Agents Chemother 53: 2274-82 (2009)


Article DOI: 10.1128/AAC.01617-08
BindingDB Entry DOI: 10.7270/Q27W6CGV
More data for this
Ligand-Target Pair
Beta-hexosaminidase


(Pseudomonas aeruginosa)
BDBM50386415
PNG
(CHEMBL2047305)
Show SMILES C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@H](CN[C@H](CO)[C@H]1O)NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H32N4O10/c1-8(17(29)23-11(19(31)32)4-5-14(26)27)21-18(30)9(2)33-16-12(22-10(3)25)6-20-13(7-24)15(16)28/h8-9,11-13,15-16,20,24,28H,4-7H2,1-3H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/t8-,9+,11+,12-,13+,15+,16+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by ...


ACS Med Chem Lett 3: 238-242 (2012)


Article DOI: 10.1021/ml2002746
BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
More data for this
Ligand-Target Pair
Beta-hexosaminidase


(Pseudomonas aeruginosa)
BDBM50386414
PNG
(CHEMBL2047304)
Show SMILES C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@H](CN[C@H](CO)[C@H]1O)NC(C)=O)C(O)=O |r|
Show InChI InChI=1S/C14H25N3O7/c1-6(14(22)23)16-13(21)7(2)24-12-9(17-8(3)19)4-15-10(5-18)11(12)20/h6-7,9-12,15,18,20H,4-5H2,1-3H3,(H,16,21)(H,17,19)(H,22,23)/t6-,7+,9-,10+,11+,12+/m0/s1
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3.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by ...


ACS Med Chem Lett 3: 238-242 (2012)


Article DOI: 10.1021/ml2002746
BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
More data for this
Ligand-Target Pair
Beta-hexosaminidase


(Pseudomonas aeruginosa)
BDBM50386413
PNG
(CHEMBL2047303)
Show SMILES C[C@@H](O[C@@H]1[C@H](CN[C@H](CO)[C@H]1O)NC(C)=O)C(O)=O |r|
Show InChI InChI=1S/C11H20N2O6/c1-5(11(17)18)19-10-7(13-6(2)15)3-12-8(4-14)9(10)16/h5,7-10,12,14,16H,3-4H2,1-2H3,(H,13,15)(H,17,18)/t5-,7+,8-,9-,10-/m1/s1
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5.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by ...


ACS Med Chem Lett 3: 238-242 (2012)


Article DOI: 10.1021/ml2002746
BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
More data for this
Ligand-Target Pair