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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'hiratake' and Initial = 'j'   
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
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392270
PNG
(CHEMBL2153507)
Show SMILES CS(=O)(NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CC[NH3+]
Show InChI InChI=1S/C13H22N7O7PS/c1-29(25,3-2-14)19-28(23,24)26-4-7-9(21)10(22)13(27-7)20-6-18-8-11(15)16-5-17-12(8)20/h3,5-7,9-10,13,21-22H,2,4,14H2,1H3,(H2,15,16,17)(H2,19,23,24,25)/t7-,9-,10-,13-,29?/m1/s1
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8n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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24n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392270
PNG
(CHEMBL2153507)
Show SMILES CS(=O)(NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CC[NH3+]
Show InChI InChI=1S/C13H22N7O7PS/c1-29(25,3-2-14)19-28(23,24)26-4-7-9(21)10(22)13(27-7)20-6-18-8-11(15)16-5-17-12(8)20/h3,5-7,9-10,13,21-22H,2,4,14H2,1H3,(H2,15,16,17)(H2,19,23,24,25)/t7-,9-,10-,13-,29?/m1/s1
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33n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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280n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392271
PNG
(CHEMBL2153508)
Show SMILES CS(=O)(NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CCC(O)=O
Show InChI InChI=1S/C14H21N6O9PS/c1-31(27,3-2-8(21)22)19-30(25,26)28-4-7-10(23)11(24)14(29-7)20-6-18-9-12(15)16-5-17-13(9)20/h3,5-7,10-11,14,23-24H,2,4H2,1H3,(H,21,22)(H2,15,16,17)(H2,19,25,26,27)/t7-,10-,11-,14-,31?/m1/s1
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310n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Gamma-glutamylcysteine synthetase


(Homo sapiens (Human))
BDBM50366432
PNG
(CHEMBL1627263)
Show SMILES CCC(CS(=N)(=O)CCC(=N)C(O)=O)C(O)=O
Show InChI InChI=1S/C9H18N2O5S/c1-2-6(8(12)13)5-17(11,16)4-3-7(10)9(14)15/h6,10,17H,2-5H2,1H3,(H2,11,16)(H,12,13)(H,14,15)
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390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 5.1 uM


Bioorg Med Chem Lett 6: 1437-1442 (1996)


Article DOI: 10.1016/S0960-894X(96)00247-8
BindingDB Entry DOI: 10.7270/Q2KH0NV4
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392270
PNG
(CHEMBL2153507)
Show SMILES CS(=O)(NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CC[NH3+]
Show InChI InChI=1S/C13H22N7O7PS/c1-29(25,3-2-14)19-28(23,24)26-4-7-9(21)10(22)13(27-7)20-6-18-8-11(15)16-5-17-12(8)20/h3,5-7,9-10,13,21-22H,2,4,14H2,1H3,(H2,15,16,17)(H2,19,23,24,25)/t7-,9-,10-,13-,29?/m1/s1
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450n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392270
PNG
(CHEMBL2153507)
Show SMILES CS(=O)(NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CC[NH3+]
Show InChI InChI=1S/C13H22N7O7PS/c1-29(25,3-2-14)19-28(23,24)26-4-7-9(21)10(22)13(27-7)20-6-18-8-11(15)16-5-17-12(8)20/h3,5-7,9-10,13,21-22H,2,4,14H2,1H3,(H2,15,16,17)(H2,19,23,24,25)/t7-,9-,10-,13-,29?/m1/s1
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490n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392271
PNG
(CHEMBL2153508)
Show SMILES CS(=O)(NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CCC(O)=O
Show InChI InChI=1S/C14H21N6O9PS/c1-31(27,3-2-8(21)22)19-30(25,26)28-4-7-10(23)11(24)14(29-7)20-6-18-9-12(15)16-5-17-13(9)20/h3,5-7,10-11,14,23-24H,2,4H2,1H3,(H,21,22)(H2,15,16,17)(H2,19,25,26,27)/t7-,10-,11-,14-,31?/m1/s1
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840n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392271
PNG
(CHEMBL2153508)
Show SMILES CS(=O)(NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CCC(O)=O
Show InChI InChI=1S/C14H21N6O9PS/c1-31(27,3-2-8(21)22)19-30(25,26)28-4-7-10(23)11(24)14(29-7)20-6-18-9-12(15)16-5-17-13(9)20/h3,5-7,10-11,14,23-24H,2,4H2,1H3,(H,21,22)(H2,15,16,17)(H2,19,25,26,27)/t7-,10-,11-,14-,31?/m1/s1
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3.04E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50392271
PNG
(CHEMBL2153508)
Show SMILES CS(=O)(NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CCC(O)=O
Show InChI InChI=1S/C14H21N6O9PS/c1-31(27,3-2-8(21)22)19-30(25,26)28-4-7-10(23)11(24)14(29-7)20-6-18-9-12(15)16-5-17-13(9)20/h3,5-7,10-11,14,23-24H,2,4H2,1H3,(H,21,22)(H2,15,16,17)(H2,19,25,26,27)/t7-,10-,11-,14-,31?/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Gamma-glutamylcysteine synthetase


(Homo sapiens (Human))
BDBM50287274
PNG
((2S)-2-ammonio-4-[(2-carboxylatobutyl)phosphinato]...)
Show SMILES CCC(CP([O-])(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O
Show InChI InChI=1S/C9H18NO6P/c1-2-6(8(11)12)5-17(15,16)4-3-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6?,7-/m0/s1
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4.95E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 5.7 uM


Bioorg Med Chem Lett 6: 1437-1442 (1996)


Article DOI: 10.1016/S0960-894X(96)00247-8
BindingDB Entry DOI: 10.7270/Q2KH0NV4
More data for this
Ligand-Target Pair
Gamma-glutamylcysteine synthetase


(Homo sapiens (Human))
BDBM50287275
PNG
(2-ammonio-4-[(2-carboxylatobutyl)sulfonyl]butanoat...)
Show SMILES CCC(CS(=O)(=O)CCC([NH3+])C([O-])=O)C([O-])=O
Show InChI InChI=1S/C9H17NO6S/c1-2-6(8(11)12)5-17(15,16)4-3-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)/p-1
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9.23E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 16.3 uM


Bioorg Med Chem Lett 6: 1437-1442 (1996)


Article DOI: 10.1016/S0960-894X(96)00247-8
BindingDB Entry DOI: 10.7270/Q2KH0NV4
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 insect cells assessed as overall inhibition constant


Bioorg Med Chem 17: 6641-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.071
BindingDB Entry DOI: 10.7270/Q2JS9RDD
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens (Human))
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 insect cells


Bioorg Med Chem 17: 6641-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.071
BindingDB Entry DOI: 10.7270/Q2JS9RDD
More data for this
Ligand-Target Pair
Gamma-glutamylcysteine synthetase


(Homo sapiens (Human))
BDBM50366433
PNG
(CHEMBL1609891)
Show SMILES CCCCS(=N)(=O)CCC(=N)C(O)=O
Show InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h9,14H,2-6H2,1H3,(H2,10,13)(H,11,12)
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4.93E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 25.0 uM


Bioorg Med Chem Lett 6: 1437-1442 (1996)


Article DOI: 10.1016/S0960-894X(96)00247-8
BindingDB Entry DOI: 10.7270/Q2KH0NV4
More data for this
Ligand-Target Pair
Beta-xylosidase


(Aspergillus niger)
BDBM50096896
PNG
(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)tet...)
Show SMILES N\C(Cc1ccccc1)=[NH+]/C1OC(CO)C(O)C(O)C1O
Show InChI InChI=1S/C14H20N2O5/c15-10(6-8-4-2-1-3-5-8)16-14-13(20)12(19)11(18)9(7-17)21-14/h1-5,9,11-14,17-20H,6-7H2,(H2,15,16)/p+1
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UniChem

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PubMed
1.00E+6n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Compound was evaluated for the selective and competitive inhibition of Beta-xylosidase from A. pulverulentus


Bioorg Med Chem Lett 11: 467-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00706-x
BindingDB Entry DOI: 10.7270/Q2R210N1
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Ligand-Target Pair