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Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with Target = 'Glutathionylspermidine synthase' AND taxid = 5656   
Target
(Institution)
LigandTarget
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
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117542
PNG
(2-Amino-4-[1-(hydroxycarbamoylmethyl-carbamoyl)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NO
Show InChI InChI=1S/C13H24N4O6/c1-7(2)5-9(12(20)15-6-11(19)17-23)16-10(18)4-3-8(14)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against amidase free Glutathionylspermidine Synthetase mutant (C79A)


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50060962
PNG
(2-Amino-4-[1-({[3-(4-amino-butylamino)-propoxy]-hy...)
Show SMILES C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCP([O-])(=O)OCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C16H34N5O7P/c1-12(21-14(22)6-5-13(18)16(24)25)15(23)20-11-29(26,27)28-10-4-9-19-8-3-2-7-17/h12-13,19H,2-11,17-18H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/p+1/t12-,13-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase


Citation and Details
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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1.04E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50060962
PNG
(2-Amino-4-[1-({[3-(4-amino-butylamino)-propoxy]-hy...)
Show SMILES C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCP([O-])(=O)OCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C16H34N5O7P/c1-12(21-14(22)6-5-13(18)16(24)25)15(23)20-11-29(26,27)28-10-4-9-19-8-3-2-7-17/h12-13,19H,2-11,17-18H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/p+1/t12-,13-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase from Escherichia coli, value taken from literature


Citation and Details
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50060963
PNG
(O-Methyl-N-[3-[N-(4-aminobutyl)amino]propyl][[(glu...)
Show SMILES COP(=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H]([NH3+])C([O-])=O)NCCC[NH2+]CCCC[NH3+]
Show InChI InChI=1S/C17H37N6O6P/c1-13(23-15(24)7-6-14(19)17(26)27)16(25)21-12-30(28,29-2)22-11-5-10-20-9-4-3-8-18/h13-14,20H,3-12,18-19H2,1-2H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/p+2/t13-,14-,30?/m0/s1
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2.40E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Glutathionylspermidine synthetase. Values from different publications.


Citation and Details
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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5.90E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117547
PNG
(2-Amino-4-[3-methyl-1-(phosphonomethyl-carbamoyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(11(17)14-6-23(20,21)22)15-10(16)4-3-8(13)12(18)19/h7-9H,3-6,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t8-,9-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50288580
PNG
((S)-4-Amino-4-[(S)-3-methyl-1-(phosphonomethyl-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(12(19)14-6-23(20,21)22)15-11(18)8(13)3-4-10(16)17/h7-9H,3-6,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)(H2,20,21,22)/t8-,9-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for linear non-competitive inhibitory activity against glutathionylspermidine synthetase.


Citation and Details
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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8.60E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50288579
PNG
((S)-4-Amino-4-[(S)-2-methyl-1-(phosphonomethyl-car...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C11H22N3O7P/c1-6(2)9(11(18)13-5-22(19,20)21)14-10(17)7(12)3-4-8(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,18)(H,14,17)(H,15,16)(H2,19,20,21)/t7-,9-/m0/s1
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2.90E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for linear non-competitive inhibitory activity against glutathionylspermidine synthetase.


Citation and Details
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117543
PNG
(2-Amino-4-{3-methyl-1-[2-oxo-2-(toluene-4-sulfonyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C20H30N4O7S/c1-12(2)10-16(23-17(25)9-8-15(21)20(28)29)19(27)22-11-18(26)24-32(30,31)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11,21H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t15-,16-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117542
PNG
(2-Amino-4-[1-(hydroxycarbamoylmethyl-carbamoyl)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NO
Show InChI InChI=1S/C13H24N4O6/c1-7(2)5-9(12(20)15-6-11(19)17-23)16-10(18)4-3-8(14)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory activity against amidase free Glutathionylspermidine Synthetase mutant (C79A)


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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n/an/a 1.37E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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n/an/a 1.72E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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n/an/a 2.79E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117547
PNG
(2-Amino-4-[3-methyl-1-(phosphonomethyl-carbamoyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(11(17)14-6-23(20,21)22)15-10(16)4-3-8(13)12(18)19/h7-9H,3-6,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t8-,9-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118652
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-ethylcarbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C14H25N3O6/c1-7(2)6-10(12(19)16-8(3)13(20)21)17-11(18)5-4-9(15)14(22)23/h7-10H,4-6,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117546
PNG
(2-Amino-4-[1-(carbamoylmethyl-carbamoyl)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O5/c1-7(2)5-9(12(20)16-6-10(15)18)17-11(19)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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n/an/a 1.05E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory activity against amidase free Glutathionylspermidine Synthetase mutant (C79A)


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117545
PNG
(2-Amino-4-{3-methyl-1-[(1H-tetrazol-5-ylmethyl)-ca...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCc1nnn[nH]1
Show InChI InChI=1S/C13H23N7O4/c1-7(2)5-9(12(22)15-6-10-17-19-20-18-10)16-11(21)4-3-8(14)13(23)24/h7-9H,3-6,14H2,1-2H3,(H,15,22)(H,16,21)(H,23,24)(H,17,18,19,20)/t8-,9-/m0/s1
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n/an/a 1.38E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118649
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-carbamoyl-1-carboxy-et...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
Show InChI InChI=1S/C15H26N4O7/c1-7(2)5-9(18-12(21)4-3-8(16)14(23)24)13(22)19-10(15(25)26)6-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)(H,25,26)/t8-,9-,10-/m0/s1
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n/an/a 1.42E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118647
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Show InChI InChI=1S/C16H29N3O6/c1-4-5-11(16(24)25)19-14(21)12(8-9(2)3)18-13(20)7-6-10(17)15(22)23/h9-12H,4-8,17H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t10-,11-,12-/m0/s1
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n/an/a 1.45E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118648
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C15H25N3O8/c1-7(2)5-9(17-11(19)4-3-8(16)14(23)24)13(22)18-10(15(25)26)6-12(20)21/h7-10H,3-6,16H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t8-,9-,10-/m0/s1
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n/an/a 1.56E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118651
PNG
((S)-6-(3-tert-Butoxycarbonylamino-propylamino)-2-[...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNCCCNC(=O)OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C34H63N5O10/c1-22(2)21-25(37-26(40)17-16-24(29(44)47-32(3,4)5)39-31(46)49-34(9,10)11)27(41)38-23(28(42)43)15-12-13-18-35-19-14-20-36-30(45)48-33(6,7)8/h22-25,35H,12-21H2,1-11H3,(H,36,45)(H,37,40)(H,38,41)(H,39,46)(H,42,43)/t23-,24-,25-/m0/s1
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n/an/a 1.57E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118650
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H27N3O8/c1-8(2)7-11(18-12(20)5-3-9(17)15(24)25)14(23)19-10(16(26)27)4-6-13(21)22/h8-11H,3-7,17H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1
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n/an/a 2.27E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118646
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Show InChI InChI=1S/C17H31N3O6/c1-9(2)7-12(19-14(21)6-5-11(18)16(23)24)15(22)20-13(17(25)26)8-10(3)4/h9-13H,5-8,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t11-,12-,13-/m0/s1
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n/an/a 3.65E+5n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)

More data for this
Ligand-Target Pair