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PubMed code 10762041

Compile data set for download or QSAR
Found 6 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)
BDBM50087158
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:17.16|
Show InChI InChI=1S/C27H40N2O4/c1-4-6-17-29(18-7-5-2)19-11-16-28-24(31)15-9-8-12-21-20(3)26(32)22-13-10-14-23(30)25(22)27(21)33/h8,10,12-14,30,32-33H,4-7,9,11,15-19H2,1-3H3,(H,28,31)
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PubMed
n/an/a 300n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50087157
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:34.36,15.17|
Show InChI InChI=1S/C38H45N3O8/c1-23-25(37(48)33-27(35(23)46)13-7-15-29(33)42)11-3-5-17-31(44)40-21-9-19-39-20-10-22-41-32(45)18-6-4-12-26-24(2)36(47)28-14-8-16-30(43)34(28)38(26)49/h3-4,7-8,11-16,39,42-43,46-49H,5-6,9-10,17-22H2,1-2H3,(H,40,44)(H,41,45)
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PubMed
n/an/a 500n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50087156
PNG
(5-{3-[4-(3-Dibutylamino-propylcarbamoyl)-butyl]-8-...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCCCc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCN(CCCC)CCCC |w:33.35|
Show InChI InChI=1S/C42H70N4O5/c1-5-9-28-45(29-10-6-2)32-18-26-43-38(48)24-15-13-20-34-35(42(51)40-36(41(34)50)22-17-23-37(40)47)21-14-16-25-39(49)44-27-19-33-46(30-11-7-3)31-12-8-4/h14,17,21-23,47,50-51H,5-13,15-16,18-20,24-33H2,1-4H3,(H,43,48)(H,44,49)
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PubMed
n/an/a 600n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50087155
PNG
(5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCC=Cc1c(C)c(O)c2ccccc2c1O |w:17.16|
Show InChI InChI=1S/C27H40N2O3/c1-4-6-18-29(19-7-5-2)20-12-17-28-25(30)16-11-10-13-22-21(3)26(31)23-14-8-9-15-24(23)27(22)32/h8-10,13-15,31-32H,4-7,11-12,16-20H2,1-3H3,(H,28,30)
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PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50012070
PNG
(5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...)
Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
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PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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CHEMBL
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UniChem

Patents


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PubMed
n/an/a 5.50E+4n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate


Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%