BDBM50180850 CHEMBL3819587

SMILES Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

InChI Key InChIKey=ZDNGJXBUEQNFBQ-UHFFFAOYSA-N

Data  1 KI  4 IC50  3 Kd  6 EC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50180850   

TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKi:  1nMAssay Description:Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKd:  1.30nMAssay Description:Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKd:  1.30nMAssay Description:Binding affinity to KEAP1 (unknown origin) by isothermal titration calorimetryMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/12/2025
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKd:  1.30nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/4/2026
Entry Details PubMed
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKd:  1.40nMAssay Description:Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataKd:  1.60nMAssay Description:Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 8nMAssay Description:Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  12nMAssay Description:Inhibition of KEAP1/NRF2 interaction in human BEAS2B cells assessed as induction of NQO1 specific activity incubated for 48 hrs measured on day 4 pos...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 15nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/4/2026
Entry Details PubMed
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  16nMAssay Description:Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of HO-1 mRNA expression incubated fo...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  22nMAssay Description:Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of NQO1 mRNA expression incubated fo...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  27nMAssay Description:Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of TXNRD1 mRNA expression incubated ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetNuclear factor erythroid 2-related factor 2(Human)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  36nMAssay Description:Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of GCLM mRNA expression incubated fo...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetKelch-like ECH-associated protein 1(Human)
University of Copenhagen

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataEC50:  1.90E+3nMAssay Description:Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetSolute carrier organic anion transporter family member 1B1(Human)
Astex Pharmaceuticals

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 2.50E+3nMAssay Description:Inhibition of OATP1B1 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Astex Pharmaceuticals

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 4.00E+3nMAssay Description:Inhibition of BSEP (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetcGMP-inhibited 3',5'-cyclic phosphodiesterase 3A(Human)
Astex Pharmaceuticals

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of PDE3A (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2017
Entry Details Article
PubMed
TargetNuclear factor erythroid 2-related factor 2(Mouse)
Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50180850BDBM50180850(CHEMBL3819587)
Affinity DataIC50: 1.42E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/4/2026
Entry Details PubMed