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US20250388593, Example 213

E3L003981
Internal ID: BDB003981
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003981/BDB003981.sdf
Basic Properties
Compound ID
E3L003981
Internal ID
BDB003981
Molecular formula
C21H27N3O5
Molecular weight
401.463000
Exact mass
401.195071
XLogP
1.9821
TPSA
99.4000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
YFMYPKWDAAKLOK-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCCC(=O)NC2=O)c2cccc(CCC(=O)OC(C)(C)C)c21
Aliases
BDBM88640 (preferred) US20250388593, Example 213 (source_name) BDBM88640 (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:BDBM88640 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88640 Open - 10.7270/Q2TX3M56
PubChem CID171844166 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)c2cccc(CCC(=O)OC(C)(C)C)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003981/BDB003981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003981/BDB003981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003981/BDB003981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003981/BDB003981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003981/BDB003981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88640 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1