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US20250388593, Example 217

E3L003985
Internal ID: BDB003985
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003985/BDB003985.sdf
Basic Properties
Compound ID
E3L003985
Internal ID
BDB003985
Molecular formula
C23H31N3O5
Molecular weight
429.517000
Exact mass
429.226371
XLogP
2.7623
TPSA
99.4000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
ILXVOACYTGKRNW-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccc(CCCCC(=O)OC(C)(C)C)cc21
Aliases
BDBM88644 (preferred) US20250388593, Example 217 (source_name) BDBM88644 (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:BDBM88644 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88644 Open - 10.7270/Q2TX3M56
PubChem CID175638726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccc(CCCCC(=O)OC(C)(C)C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003985/BDB003985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003985/BDB003985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003985/BDB003985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003985/BDB003985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003985/BDB003985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88644 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1