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Compile Data Set for Download or QSAR

Found 396 hits with Last Name = 'fairlamb' and Initial = 'ah'   
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
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31801
PNG
(2-aminobenzimidazole deriv., 12)
Show SMILES Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)
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7 -46.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31800
PNG
(2-aminobenzimidazole deriv., 11)
Show SMILES CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12
Show InChI InChI=1S/C17H17Cl2N3O/c1-2-8-23-15-5-3-4-14-16(15)22(17(20)21-14)10-11-6-7-12(18)13(19)9-11/h3-7,9H,2,8,10H2,1H3,(H2,20,21)
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47 -41.5n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354279
PNG
(CHEMBL1836603)
Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C
Show InChI InChI=1/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3
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190n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354268
PNG
(CHEMBL1836570)
Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1
Show InChI InChI=1/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
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270n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354299
PNG
(CHEMBL1836378)
Show SMILES CN1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1
Show InChI InChI=1/C22H27ClN4/c1-17-24-21-9-8-19(23)16-20(21)22(18-6-4-3-5-7-18)27(17)15-14-26-12-10-25(2)11-13-26/h3-9,16,22H,10-15H2,1-2H3
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320n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31798
PNG
(2-aminobenzimidazole deriv., 9)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)
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400 -36.3n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354257
PNG
(CHEMBL1836559)
Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1
Show InChI InChI=1/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)
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440n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31799
PNG
(2-aminobenzimidazole deriv., 10)
Show SMILES Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H10Cl3N3/c15-9-5-4-8(6-11(9)17)7-20-13-10(16)2-1-3-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)
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510 -35.7n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354279
PNG
(CHEMBL1836603)
Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C
Show InChI InChI=1/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3
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1.46E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354268
PNG
(CHEMBL1836570)
Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1
Show InChI InChI=1/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
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1.78E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354257
PNG
(CHEMBL1836559)
Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1
Show InChI InChI=1/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)
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2.27E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 against amidase free Glutathionylspermidine Synthetase mutant (C79A)


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


Article DOI: 10.1016/s0960-894x(02)00489-4
BindingDB Entry DOI: 10.7270/Q2057F8Z
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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6.40E+3n/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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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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7.20E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
In vitro binding affinity for Histamine H3 receptor


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


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31795
PNG
(2-aminobenzimidazole deriv., 6)
Show SMILES Cc1cccc(c1)-c1ccc2nc(N)[nH]c2c1
Show InChI InChI=1S/C14H13N3/c1-9-3-2-4-10(7-9)11-5-6-12-13(8-11)17-14(15)16-12/h2-8H,1H3,(H3,15,16,17)
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9.80E+3 -28.4n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
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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1.00E+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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31794
PNG
(2-aminobenzimidazole deriv., 4 | 5-Chloro-1H-benzo...)
Show SMILES Nc1nc2ccc(Cl)cc2[nH]1
Show InChI InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
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1.06E+4 -28.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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1.08E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
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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1.40E+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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00489-4
BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50062260
PNG
(CHEMBL38403 | [3-(2-Chloro-phenothiazin-10-yl)-pro...)
Show SMILES CCCN=NCCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H20ClN3S/c1-2-10-20-21-11-5-12-22-15-6-3-4-7-17(15)23-18-9-8-14(19)13-16(18)22/h3-4,6-9,13H,2,5,10-12H2,1H3/b21-20-
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1.87E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31791
PNG
(2-aminobenzothiazole deriv., 2)
Show SMILES COC(=O)c1ccc2nc(N)sc2c1
Show InChI InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
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2.11E+4 -26.5n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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2.12E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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2.30E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31797
PNG
(2-aminobenzimidazole deriv., 8)
Show SMILES Nc1nc2ccccc2n1CCc1ccccc1
Show InChI InChI=1S/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)
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2.39E+4 -26.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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2.40E+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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM67544
PNG
(N,N-dimethyl-3-[2-(trifluoromethyl)-10-phenothiazi...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
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3.02E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
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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3.20E+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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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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3.30E+4n/an/an/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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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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4.80E+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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM67545
PNG
(N,N-dimethyl-3-(10-phenothiazinyl)-1-propanamine;h...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
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5.91E+4n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
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)


Article DOI: 10.1016/s0960-894x(02)00489-4
BindingDB Entry DOI: 10.7270/Q2057F8Z
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.


Bioorg Med Chem Lett 6: 253-258 (1996)


Article DOI: 10.1016/0960-894X(96)00001-7
BindingDB Entry DOI: 10.7270/Q2T72HF8
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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8.10E+4n/an/an/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)


Article DOI: 10.1016/s0960-894x(02)00489-4
BindingDB Entry DOI: 10.7270/Q2057F8Z
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)


Article DOI: 10.1016/s0960-894x(02)00538-3
BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50062261
PNG
(CHEMBL829 | Dimethyl-(2-methyl-3-phenothiazin-10-y...)
Show SMILES CC(CN(C)C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
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1.27E+5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31793
PNG
(2-aminobenzothiazole deriv., 3)
Show SMILES Nc1nc2ccc(cc2s1)C(=O)N1CCCCC1
Show InChI InChI=1S/C13H15N3OS/c14-13-15-10-5-4-9(8-11(10)18-13)12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15)
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1.41E+5 -21.8n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31796
PNG
(2-aminobenzimidazole deriv., 7)
Show SMILES CCn1c(N)nc2ccccc12
Show InChI InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)
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>2.00E+5>-21.0n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50017696
PNG
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
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2.16E+5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (T. cruzi) Trypanothione reductase (linear competitive type)


J Med Chem 41: 148-56 (1998)


Article DOI: 10.1021/jm960814j
BindingDB Entry DOI: 10.7270/Q2ZP457X
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM7960
PNG
(1H-1,3-benzodiazol-2-amine | 2-Aminobenzimidazole ...)
Show SMILES Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
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2.88E+5 -20.1n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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.


Bioorg Med Chem Lett 6: 253-258 (1996)


Article DOI: 10.1016/0960-894X(96)00001-7
BindingDB Entry DOI: 10.7270/Q2T72HF8
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 0n/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)


Article DOI: 10.1016/s0960-894x(02)00489-4
BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50108994
PNG
(CHEMBL3600555)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-35-17-11-9-15-32(35)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-36-26-30(41)18-19-33(36)39/h9,11,15,17-19,22,26,28-29H,2-8,10,12-14,16,20-21,23-25H2,1H3,(H,42,44)(H,43,45)
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n/an/a 1.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...


Bioorg Med Chem 23: 5156-67 (2015)


Article DOI: 10.1016/j.bmc.2015.01.031
BindingDB Entry DOI: 10.7270/Q2XS5X57
More data for this
Ligand-Target Pair
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