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US20250388593, Example 89

E3L003884
Internal ID: BDB003884
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003884/BDB003884.sdf
Basic Properties
Compound ID
E3L003884
Internal ID
BDB003884
Molecular formula
C21H29N5O3
Molecular weight
399.495000
Exact mass
399.227040
XLogP
0.7689
TPSA
85.8500
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ITIQDOJGKCJAII-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(Cc2ccc(N3CCC4(CCCC(=O)NC4=O)C3)nc2)CC1
Aliases
BDBM88493 (preferred) US20250388593, Example 89 (source_name) BDBM88493 (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:BDBM88493 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88493 Open - 10.7270/Q2TX3M56
PubChem CID171844006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(Cc2ccc(N3CCC4(CCCC(=O)NC4=O)C3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003884/BDB003884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003884/BDB003884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003884/BDB003884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003884/BDB003884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003884/BDB003884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88493 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1