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BDBM50315537 CHEMBL1089316::chaetocin

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

InChI Key: InChIKey=PZPPOCZWRGNKIR-PNVYSBBASA-N

Data: 18 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50315537   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein G9a (G9a)


(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
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 2.50E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin) using SAM/biotinylated H3 as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs b...


J Med Chem 58: 1596-629 (2015)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(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
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 1.25E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha transcriptional co-activator p300 interaction


Eur J Med Chem 49: 24-40 (2012)

More data for this
Ligand-Target Pair
Protein G9a (G9a)


(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
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 2.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged G9a after 1 hr by radioactive filter-binding assay


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase pr-set7


(Drosophila melanogaster)
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
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>9.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Drosophila melanogaster PRSET7


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase E(z)


(Drosophila melanogaster)
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
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>9.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Drosophila melanogaster E(Z)


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Mus musculus)
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
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 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse G9a


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens)
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
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 800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human SUV39H1


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase Su(var)3-9


(Drosophila melanogaster)
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
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 600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Drosophila melanogaster SUV39 by radioactive filter-binding assay


Citation and Details
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(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
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 2.57E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)

More data for this
Ligand-Target Pair
Protein G9a (G9a)


(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
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 2.60E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Mus musculus)
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
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 2.50E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of mouse Histone-lysine N-methyltransferase G9a


J Med Chem 56: 8616-25 (2013)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens)
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
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 800n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human Histone-lysine N-methyltransferase SUV39H1


J Med Chem 56: 8616-25 (2013)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase Su(var)3-9


(Drosophila melanogaster)
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
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 600n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9


J Med Chem 56: 8616-25 (2013)

More data for this
Ligand-Target Pair
Protein G9a (G9a)


(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
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 2.40E+3n/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Inhibition of protein lysine methyltransferase G9a (unknown origin) by ELISA assay


Bioorg Med Chem Lett 23: 733-6 (2013)

More data for this
Ligand-Target Pair
Protein G9a (G9a)


(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
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 7.20E+3n/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay


Bioorg Med Chem Lett 23: 733-6 (2013)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(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
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 100n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha-mediated VEGF secretion in human Hep3b cells by ELISA


Eur J Med Chem 49: 24-40 (2012)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(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
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
PDB

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n/an/a 40n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha-mediated VEGF expression in human Hep3b cells by luciferase reporter gene assay


Eur J Med Chem 49: 24-40 (2012)

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
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
PDB

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
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)

More data for this
Ligand-Target Pair