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BDBM415693

E3L017529
Internal ID: BDB017529
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017529/BDB017529.sdf
Basic Properties
Compound ID
E3L017529
Internal ID
BDB017529
Molecular formula
C28H25NO9S
Molecular weight
551.573000
Exact mass
551.125002
XLogP
4.3416
TPSA
139.6700
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
QBRITQNCHBPZKH-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)cc1OC
Aliases
BDBM415693 (preferred) 2-[4-[Carboxymethyl-(3,4-dimethoxyphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (source_name) BDBM415693 (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:BDBM415693 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415693 Open - 10.7270/Q25D8V7T
PubChem CID154584172 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)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017529/BDB017529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017529/BDB017529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017529/BDB017529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017529/BDB017529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017529/BDB017529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415693 IC50 2300 nM Low DOI: 10.7270/Q25D8V7T 1