< Back to small molecule database

BDBM654027

E3L032806
Internal ID: BDB032806
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032806/BDB032806.sdf
Basic Properties
Compound ID
E3L032806
Internal ID
BDB032806
Molecular formula
C26H25N3O5
Molecular weight
459.502000
Exact mass
459.179421
XLogP
2.5481
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
YXTUKTSVMIVXNR-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)NC45CC(c6ccccc6)(C4)C5)cc3C2=O)C(=O)N1
Aliases
BDBM654027 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)carbamate (source_name) BDBM654027 (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:BDBM654027 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654027 Open - 10.7270/Q2ZW1R6F
PubChem CID170373742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)NC45CC(c6ccccc6)(C4)C5)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032806/BDB032806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032806/BDB032806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032806/BDB032806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032806/BDB032806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032806/BDB032806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654027 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1