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PubMed code 21807515

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352509
PNG
(CHEMBL1824848)
Show SMILES CCn1c(SCC(=O)Nc2ccc(cc2)C2CCCCC2)ncc1-c1ccccc1
Show InChI InChI=1S/C25H29N3OS/c1-2-28-23(21-11-7-4-8-12-21)17-26-25(28)30-18-24(29)27-22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-17,19H,2-3,5-6,9-10,18H2,1H3,(H,27,29)
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5.70E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352515
PNG
(CHEMBL1824850)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(SCC(=O)Nc2sc3CCCCc3c2C#N)n1
Show InChI InChI=1S/C20H17ClN4OS2/c21-13-7-5-12(6-8-13)16-10-23-20(24-16)27-11-18(26)25-19-15(9-22)14-3-1-2-4-17(14)28-19/h5-8,10H,1-4,11H2,(H,23,24)(H,25,26)
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PubMed
9.30E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM60660
PNG
(2-[8-(6-amino-1H-benzimidazol-2-yl)octyl]-3H-benzi...)
Show SMILES Nc1ccc2nc(CCCCCCCCc3nc4ccc(N)cc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C22H28N6/c23-15-9-11-17-19(13-15)27-21(25-17)7-5-3-1-2-4-6-8-22-26-18-12-10-16(24)14-20(18)28-22/h9-14H,1-8,23-24H2,(H,25,27)(H,26,28)
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1.06E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352513
PNG
(CHEMBL1824853)
Show SMILES COCCn1c(SCC(=O)CNc2ccc(cc2)S(=O)(=O)N2CCCCC2)ncc1-c1ccccc1
Show InChI InChI=1S/C26H32N4O4S2/c1-34-17-16-30-25(21-8-4-2-5-9-21)19-28-26(30)35-20-23(31)18-27-22-10-12-24(13-11-22)36(32,33)29-14-6-3-7-15-29/h2,4-5,8-13,19,27H,3,6-7,14-18,20H2,1H3
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1.11E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352512
PNG
(CHEMBL1824852)
Show SMILES Cc1sc2ncn3c(SCC(=O)Nc4sc5CCCCc5c4C#N)nnc3c2c1C
Show InChI InChI=1S/C20H18N6OS3/c1-10-11(2)29-19-16(10)17-24-25-20(26(17)9-22-19)28-8-15(27)23-18-13(7-21)12-5-3-4-6-14(12)30-18/h9H,3-6,8H2,1-2H3,(H,23,27)
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1.18E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352508
PNG
(CHEMBL1824847)
Show SMILES Cc1ccc2nc(Cc3ccc(NC(=O)CCc4nc5ccccc5[nH]4)cc3)[nH]c2c1
Show InChI InChI=1S/C25H23N5O/c1-16-6-11-21-22(14-16)30-24(29-21)15-17-7-9-18(10-8-17)26-25(31)13-12-23-27-19-4-2-3-5-20(19)28-23/h2-11,14H,12-13,15H2,1H3,(H,26,31)(H,27,28)(H,29,30)
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1.31E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352510
PNG
(CHEMBL1824849)
Show SMILES CCn1c(SCC(=O)Nc2sc3CCCCc3c2C#N)ncc1-c1ccccc1
Show InChI InChI=1S/C22H22N4OS2/c1-2-26-18(15-8-4-3-5-9-15)13-24-22(26)28-14-20(27)25-21-17(12-23)16-10-6-7-11-19(16)29-21/h3-5,8-9,13H,2,6-7,10-11,14H2,1H3,(H,25,27)
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PubMed
1.31E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352514
PNG
(CHEMBL1824854)
Show SMILES Clc1ccc(cc1)-c1cnc(SCC(=O)CNc2ccc(cc2)S(=O)(=O)N2CCCCC2)n1-c1ccccc1
Show InChI InChI=1S/C29H29ClN4O3S2/c30-23-11-9-22(10-12-23)28-20-32-29(34(28)25-7-3-1-4-8-25)38-21-26(35)19-31-24-13-15-27(16-14-24)39(36,37)33-17-5-2-6-18-33/h1,3-4,7-16,20,31H,2,5-6,17-19,21H2
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2.23E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50352511
PNG
(CHEMBL1824851)
Show SMILES CC(Oc1ccccc1)C(=O)Nc1ccc(Cc2nc3ccc(C)cc3[nH]2)cc1
Show InChI InChI=1S/C24H23N3O2/c1-16-8-13-21-22(14-16)27-23(26-21)15-18-9-11-19(12-10-18)25-24(28)17(2)29-20-6-4-3-5-7-20/h3-14,17H,15H2,1-2H3,(H,25,28)(H,26,27)
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2.69E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins


Bioorg Med Chem Lett 21: 5255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.036
BindingDB Entry DOI: 10.7270/Q2ZP46HX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%