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BDBM415703

E3L017539
Internal ID: BDB017539
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017539/BDB017539.sdf
Basic Properties
Compound ID
E3L017539
Internal ID
BDB017539
Molecular formula
C31H31NO8S
Molecular weight
577.655000
Exact mass
577.177038
XLogP
5.6484
TPSA
130.4400
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
BYDRCKDNJKPUKF-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
Aliases
BDBM415703 (preferred) 2-[4-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid (source_name) BDBM415703 (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:BDBM415703 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415703 Open - 10.7270/Q25D8V7T
PubChem CID154584182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(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/BDB017539/BDB017539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017539/BDB017539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017539/BDB017539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017539/BDB017539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017539/BDB017539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415703 IC50 84 nM High DOI: 10.7270/Q25D8V7T 1