BindingDB PrimarySearch

BDBM50200467 CHEMBL3899754

SMILES: Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12

InChI Key: InChIKey=BVYWIQHJXAEJOD-IBGZPJMESA-N

Data: 1 KI 3 IC50 5 Kd 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50200467
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	48	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
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide by ITC assay				J Med Chem 61: 8088-8103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00358 BindingDB Entry DOI: 10.7270/Q2CJ8H17
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide preincubated for 15 mins followed by peptide addition measured after 30 mins by f...				J Med Chem 61: 8088-8103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00358 BindingDB Entry DOI: 10.7270/Q2CJ8H17
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) by isothermal titration calorimetric method				J Med Chem 62: 6796-6813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00818
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay				J Med Chem 62: 6796-6813 (2019) Article DOI: 10.1021/acs.jmedchem.9b00818
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.30E+4	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
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	470	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
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	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) using RA839 as titrant by isothermal titration calorimetry				J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Mus musculus)	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to mouse Keap1 Kelch domain expressed in Escherichia coli BL21 by VP-ITC assay				J Med Chem 59: 10837-10858 (2016) Article DOI: 10.1021/acs.jmedchem.6b00586 BindingDB Entry DOI: 10.7270/Q2377BPQ
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50200467 (CHEMBL3899754) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of Alexa633-AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) preincubated for 15 mins followed by Al...				J Med Chem 62: 8028-8052 (2019) Article DOI: 10.1021/acs.jmedchem.9b00723
University of Copenhagen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)