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BDBM415704

E3L017540
Internal ID: BDB017540
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017540/BDB017540.sdf
Basic Properties
Compound ID
E3L017540
Internal ID
BDB017540
Molecular formula
C31H30N2O8S
Molecular weight
590.654000
Exact mass
590.172287
XLogP
5.2081
TPSA
150.3100
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
XIOLQNIMTYKYJQ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
Aliases
BDBM415704 (preferred) 2-(4-Acetamidophenyl)-2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyacetic acid (source_name) BDBM415704 (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:BDBM415704 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415704 Open - 10.7270/Q25D8V7T
PubChem CID154584183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017540/BDB017540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017540/BDB017540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017540/BDB017540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017540/BDB017540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017540/BDB017540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415704 IC50 90 nM High DOI: 10.7270/Q25D8V7T 1