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Compile Data Set for Download or QSAR

Found 14 hits from Batman University   
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
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352164
PNG
(CHEMBL1824793)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
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211n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352161
PNG
(CHEMBL1824791)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C25H30ClN3O8/c1-25(2,3)37-24(32)28-21(22(30)36-19-13-11-18(12-14-19)29(33)34)10-6-7-15-27-23(31)35-16-17-8-4-5-9-20(17)26/h4-5,8-9,11-14,21H,6-7,10,15-16H2,1-3H3,(H,27,31)(H,28,32)/t21-/m0/s1
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4.16E+3n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Non-Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352163
PNG
(CHEMBL1824792)
Show SMILES CC[C@H](CO)NCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H16N2O3/c1-2-10(8-14)12-7-9-3-5-11(6-4-9)13(15)16/h3-6,10,12,14H,2,7-8H2,1H3/t10-/m1/s1
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4.57E+3n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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1.74E+4n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM17657
PNG
((2S)-2-aminopentanedioic acid | (S)-Glu | D-Glutam...)
Show SMILES N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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KEGG
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Article
PubMed
4.27E+4n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352165
PNG
(LYSINE)
Show SMILES N[C@@H](CCCC[NH3+])C(O)=O
Show InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
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5.46E+4n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352162
PNG
(NITROBENZENE)
Show SMILES [O-][N+](=O)c1ccccc1
Show InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
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KEGG
MMDB
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2.74E+5n/an/an/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352164
PNG
(CHEMBL1824793)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
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n/an/a 344n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352163
PNG
(CHEMBL1824792)
Show SMILES CC[C@H](CO)NCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H16N2O3/c1-2-10(8-14)12-7-9-3-5-11(6-4-9)13(15)16/h3-6,10,12,14H,2,7-8H2,1H3/t10-/m1/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352161
PNG
(CHEMBL1824791)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C25H30ClN3O8/c1-25(2,3)37-24(32)28-21(22(30)36-19-13-11-18(12-14-19)29(33)34)10-6-7-15-27-23(31)35-16-17-8-4-5-9-20(17)26/h4-5,8-9,11-14,21H,6-7,10,15-16H2,1-3H3,(H,27,31)(H,28,32)/t21-/m0/s1
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n/an/a 1.54E+4n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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n/an/a 2.34E+4n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM17657
PNG
((2S)-2-aminopentanedioic acid | (S)-Glu | D-Glutam...)
Show SMILES N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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n/an/a 5.37E+4n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352165
PNG
(LYSINE)
Show SMILES N[C@@H](CCCC[NH3+])C(O)=O
Show InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
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n/an/a 6.12E+4n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50352162
PNG
(NITROBENZENE)
Show SMILES [O-][N+](=O)c1ccccc1
Show InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
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KEGG
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n/an/a 5.47E+5n/an/an/an/an/an/a



Batman University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte Glutathione reductase


Bioorg Med Chem Lett 21: 5398-402 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.002
BindingDB Entry DOI: 10.7270/Q2V69KKH
More data for this
Ligand-Target Pair