< Back to small molecule database

BDBM304959

E3L013617
Internal ID: BDB013617
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013617/BDB013617.sdf
Basic Properties
Compound ID
E3L013617
Internal ID
BDB013617
Molecular formula
C32H34N4O5S
Molecular weight
586.714000
Exact mass
586.224991
XLogP
5.3595
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
VMBGZHLUBXWENN-UHFFFAOYSA-N
SMILES
Cc1c2ccc3c1nnn3CCCCCC1CN(C3CCc4ccc(cc43)C2CC(=O)O)S(=O)(=O)c2ccccc2O1
Aliases
BDBM304959 (preferred) BDBM304959 (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:BDBM304959 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304959 Open - 10.7270/Q25X2C17
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc3c1nnn3CCCCCC1CN(C3CCc4ccc(cc43)C2CC(=O)O)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013617/BDB013617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013617/BDB013617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013617/BDB013617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013617/BDB013617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013617/BDB013617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304959 IC50 5500 nM Low DOI: 10.7270/Q25X2C17 2 source records