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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50016634   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171438
PNG
(2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
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8.80E+4n/an/an/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase for 30 minutes pH 7.4 at 25 degree C at 0.2 mM


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171438
PNG
(2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
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n/an/a 5.00E+4n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase done for 30 minutes in pH 7.4 at 25 degree C with compound (0.2 mM)


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171440
PNG
(2-Acetylamino-3-{4-[4-(2-acetylamino-2-carboxy-eth...)
Show SMILES CC(=O)NC(CSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCC(NC(C)=O)C(O)=O)cc2)cc1)C(O)=O
Show InChI InChI=1S/C25H28N4O8S2/c1-14(30)26-20(22(32)33)12-38-24(36)28-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)29-25(37)39-13-21(23(34)35)27-15(2)31/h3-10,20-21H,11-13H2,1-2H3,(H,26,30)(H,27,31)(H,28,36)(H,29,37)(H,32,33)(H,34,35)
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n/an/a 8.50E+4n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171441
PNG
(2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)NCc1ccc(NC(=O)SCC(NC(C)=O)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C19H24N4O8S2/c1-10(24)21-14(16(26)27)8-32-18(30)20-7-12-3-5-13(6-4-12)23-19(31)33-9-15(17(28)29)22-11(2)25/h3-6,14-15H,7-9H2,1-2H3,(H,20,30)(H,21,24)(H,22,25)(H,23,31)(H,26,27)(H,28,29)
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n/an/a 1.17E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171444
PNG
(2-Acetylamino-3-[3-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)Nc1cccc(NC(=O)SCC(NC(C)=O)C(O)=O)c1)C(O)=O
Show InChI InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-4-3-5-12(6-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
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n/an/a 1.49E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50015950
PNG
(1,3-bis(2-chloroethyl)-1-nitrosourea | Bicnu (TN) ...)
Show SMILES ClCCNC(=O)N(CCCl)N=O
Show InChI InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
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n/an/a 4.41E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171442
PNG
(2-Acetylamino-3-[6-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)NCCCCCCNC(=O)SCC(NC(C)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H30N4O8S2/c1-11(23)21-13(15(25)26)9-31-17(29)19-7-5-3-4-6-8-20-18(30)32-10-14(16(27)28)22-12(2)24/h13-14H,3-10H2,1-2H3,(H,19,29)(H,20,30)(H,21,23)(H,22,24)(H,25,26)(H,27,28)
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n/an/a 4.55E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171443
PNG
(2-Acetylamino-3-{4-[4-(2-acetylamino-2-carboxy-eth...)
Show SMILES CC(=O)NC(CSC(=O)NC1CCC(CC2CCC(CC2)NC(=O)SCC(NC(C)=O)C(O)=O)CC1)C(O)=O
Show InChI InChI=1S/C25H40N4O8S2/c1-14(30)26-20(22(32)33)12-38-24(36)28-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)29-25(37)39-13-21(23(34)35)27-15(2)31/h16-21H,3-13H2,1-2H3,(H,26,30)(H,27,31)(H,28,36)(H,29,37)(H,32,33)(H,34,35)
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n/an/a 4.77E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair
Glutathione reductase


(Saccharomyces cerevisiae)
BDBM50171439
PNG
(2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethyls...)
Show SMILES CC(=O)NC(CSC(=O)NCCCCNC(=O)SCC(NC(C)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C16H26N4O8S2/c1-9(21)19-11(13(23)24)7-29-15(27)17-5-3-4-6-18-16(28)30-8-12(14(25)26)20-10(2)22/h11-12H,3-8H2,1-2H3,(H,17,27)(H,18,28)(H,19,21)(H,20,22)(H,23,24)(H,25,26)
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n/an/a 5.15E+5n/an/an/an/a7.4n/a



South Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C


J Med Chem 48: 5224-31 (2005)


Article DOI: 10.1021/jm050030i
BindingDB Entry DOI: 10.7270/Q2SQ8ZW8
More data for this
Ligand-Target Pair