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BDBM50130547

E3L046267
Internal ID: BDB046267
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB046267/BDB046267.sdf
Basic Properties
Compound ID
E3L046267
Internal ID
BDB046267
Molecular formula
C32H34N2O10S2
Molecular weight
670.762000
Exact mass
670.165487
XLogP
4.3738
TPSA
145.8200
HBA / HBD
10 / 0
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
IKLBKEUFWRKWKQ-UHFFFAOYSA-N
SMILES
CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Aliases
BDBM50130547 (preferred) Ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetate (source_name) BDBM50130547 (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:BDBM50130547 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130547 Open - 10.1016/j.ejmech.2015.08.049 PMID: 26363505
PubChem CID122194684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046267/BDB046267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046267/BDB046267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046267/BDB046267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046267/BDB046267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046267/BDB046267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50130547 IC50 >250000 nM Low DOI: 10.1016/j.ejmech.2015.08.049
PMID: 26363505 		1