< Back to small molecule database

BDBM50607393

E3L062920
Internal ID: BDB062920
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062920/BDB062920.sdf
Basic Properties
Compound ID
E3L062920
Internal ID
BDB062920
Molecular formula
C29H27N3O8S3
Molecular weight
641.749000
Exact mass
641.096028
XLogP
4.5485
TPSA
139.3900
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
DDOCYQXGLAMLTA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)N3CCSC3=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50607393 (preferred) 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonyl-[2-oxo-2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]amino]naphthalen-1-yl]benzenesulfonamide (source_name) BDBM50607393 (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:BDBM50607393 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607393 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID156432223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)N3CCSC3=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062920/BDB062920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062920/BDB062920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062920/BDB062920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062920/BDB062920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062920/BDB062920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607393 IC50 97 nM High DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1