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BDBM304963

E3L013620
Internal ID: BDB013620
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013620/BDB013620.sdf
Basic Properties
Compound ID
E3L013620
Internal ID
BDB013620
Molecular formula
C32H32N4O5S
Molecular weight
584.698000
Exact mass
584.209341
XLogP
5.1355
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
HHKMNRGIWAHEIR-UHFFFAOYSA-N
SMILES
Cc1c2ccc3c1nnn3CC=CCCC1CN(C3CCc4ccc(cc43)C2CC(=O)O)S(=O)(=O)c2ccccc2O1
Aliases
BDBM304963 (preferred) BDBM304963 (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:BDBM304963 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304963 Open - 10.7270/Q25X2C17
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc3c1nnn3CC=CCCC1CN(C3CCc4ccc(cc43)C2CC(=O)O)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013620/BDB013620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013620/BDB013620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013620/BDB013620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013620/BDB013620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013620/BDB013620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304963 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 1