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BDBM415699

E3L017535
Internal ID: BDB017535
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017535/BDB017535.sdf
Basic Properties
Compound ID
E3L017535
Internal ID
BDB017535
Molecular formula
C27H25NO5S
Molecular weight
475.566000
Exact mass
475.145344
XLogP
5.7706
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 2430.00000000 nM
1 activity record(s) imported
InChIKey
MRGKXUWPQRQPQL-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)Nc2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(C)c1
Aliases
BDBM415699 (preferred) 2-Phenyl-2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyacetic acid (source_name) BDBM415699 (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:BDBM415699 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415699 Open - 10.7270/Q25D8V7T
PubChem CID154584178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)Nc2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017535/BDB017535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017535/BDB017535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017535/BDB017535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017535/BDB017535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017535/BDB017535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415699 IC50 2430 nM Low DOI: 10.7270/Q25D8V7T 1