< Back to small molecule database

BDBM50422768

E3L055579
Internal ID: BDB055579
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055579/BDB055579.sdf
Basic Properties
Compound ID
E3L055579
Internal ID
BDB055579
Molecular formula
C22H24Cl2N2OS
Molecular weight
435.420000
Exact mass
434.098640
XLogP
5.9241
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
BLFLFLCFTOYEOH-UHFFFAOYSA-N
SMILES
CCCCCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S
Aliases
BDBM50422768 (preferred) 5,5-Bis(4-chlorophenyl)-3-heptyl-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50422768 (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:BDBM50422768 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422768 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID11453321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055579/BDB055579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055579/BDB055579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055579/BDB055579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055579/BDB055579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055579/BDB055579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422768 Kd 43 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1