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BDBM50006931 CHEMBL2402207

SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12

InChI Key: InChIKey=XLLVCULLOGKYOO-UHFFFAOYSA-N

Data: 2 IC50  1 Kd  2 EC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50006931   
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
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/a 1.69E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB
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KEGG

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DrugBank
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CHEMBL
PC cid
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Article
PubMed
n/an/an/an/a 1.46E+3n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB

KEGG

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PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.70E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2


J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair