< Back to small molecule database

US20250388593, Example 263

E3L004113
Internal ID: BDB004113
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004113/BDB004113.sdf
Basic Properties
Compound ID
E3L004113
Internal ID
BDB004113
Molecular formula
C22H26N2O5
Molecular weight
398.459000
Exact mass
398.184172
XLogP
2.6436
TPSA
94.4700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
MCKLUUOOWVOSIE-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)CCc1cccc2c(=O)n(C3CCCC(=O)NC3=O)ccc12
Aliases
BDBM95507 (preferred) US20250388593, Example 263 (source_name) BDBM95507 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM95507 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95507 Open - 10.7270/Q2TX3M56
PubChem CID175638939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)CCc1cccc2c(=O)n(C3CCCC(=O)NC3=O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004113/BDB004113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004113/BDB004113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004113/BDB004113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004113/BDB004113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004113/BDB004113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95507 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1