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BDBM50626726

E3L063725
Internal ID: BDB063725
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063725/BDB063725.sdf
Basic Properties
Compound ID
E3L063725
Internal ID
BDB063725
Molecular formula
C42H33N3O12S2
Molecular weight
835.869000
Exact mass
835.150565
XLogP
5.8844
TPSA
205.2000
HBA / HBD
10 / 2
Rotatable bonds
14
Heavy atoms / rings
59 / 7
Activity summary
Ki unknown 2.10000000 nM
3 activity record(s) imported
InChIKey
TZTAISDLASISEW-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50626726 (preferred) 2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50626726 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626726 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626726 Open - 10.1016/j.ejmech.2023.115302 PMID: 36989811
PubChem CID172448230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063725/BDB063725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063725/BDB063725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063725/BDB063725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063725/BDB063725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063725/BDB063725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626726 IC50 7.1 nM Very high DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626726 IC50 90 nM High DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626726 Ki 2.1 nM Very high DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1