BDBM50180850 CHEMBL3819587
SMILES: COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
InChI Key: InChIKey=ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
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KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measu... | J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Bile salt export pump (BSEP) (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of BSEP (unknown origin) | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of OATP1B1 (unknown origin) | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 27 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of TXNRD1 mRNA expression incubated ... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of HO-1 mRNA expression incubated fo... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 36 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of GCLM mRNA expression incubated fo... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay 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... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Kelch-like ECH-associated protein 1 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay 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... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza... | J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ... | J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate... | J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measu... | J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Phosphodiesterase 3 (PDE3) (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of PDE3A (unknown origin) | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM50180850 (CHEMBL3819587) | PDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of NQO1 mRNA expression incubated fo... | J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT | |||||||||||
More data for this Ligand-Target Pair |