BDBM304768 3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid::US10144731, Example 57
SMILES: COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1
InChI Key: InChIKey=RTGHTXKISWZXKJ-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Kelch-like ECH-associated protein 1 (Homo sapiens (Human)) | BDBM304768 (3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid PDB UniChem | US Patent | n/a | n/a | n/a | n/a | 5.50E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent | Assay Description NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen... | US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Keap1 (aa 321-609) (Homo sapiens (Human)) | BDBM304768 (3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...) | PDB GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent | Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we... | US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM304768 (3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isoth... | J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human)) | BDBM304768 (3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay | J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human)) | BDBM304768 (3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals Curated by ChEMBL | Assay Description Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in... | J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |