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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50031571   
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
Acetolactate synthase catalytic subunit, mitochondrial


(Saccharomyces cerevisiae)
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae acetolactate synthase


Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase 1


Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase


Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50315536
PNG
(CHEMBL512683 | chetoseminudin B)
Show SMILES CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O |r|
Show InChI InChI=1S/C17H21N3O3S2/c1-20-15(23)16(24-2,19-14(22)17(20,10-21)25-3)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9,18,21H,8,10H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase


Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50315535
PNG
(CHEMBL1088981 | bis(methylthio)gliotoxin)
Show SMILES CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@](CO)(SC)N(C)C2=O |r,c:6,t:4|
Show InChI InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of farnesyl protein transferase


Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair