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BDBM415697

E3L017533
Internal ID: BDB017533
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017533/BDB017533.sdf
Basic Properties
Compound ID
E3L017533
Internal ID
BDB017533
Molecular formula
C26H20FNO7S
Molecular weight
509.511000
Exact mass
509.094451
XLogP
4.4635
TPSA
121.2100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 5160.00000000 nM
1 activity record(s) imported
InChIKey
AWIPGXRPZOKXOT-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(OC(C(=O)O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
Aliases
BDBM415697 (preferred) 2-[4-[Carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (source_name) BDBM415697 (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:BDBM415697 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415697 Open - 10.7270/Q25D8V7T
PubChem CID154584176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(c1ccc(OC(C(=O)O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017533/BDB017533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017533/BDB017533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017533/BDB017533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017533/BDB017533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017533/BDB017533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415697 IC50 5160 nM Low DOI: 10.7270/Q25D8V7T 1