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US20250388593, Example 138

E3L003923
Internal ID: BDB003923
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003923/BDB003923.sdf
Basic Properties
Compound ID
E3L003923
Internal ID
BDB003923
Molecular formula
C19H23N3O5
Molecular weight
373.409000
Exact mass
373.163771
XLogP
1.5125
TPSA
99.4000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
AMTBEDGVIMEHPO-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccccc21
Aliases
BDBM88580 (preferred) US20250388593, Example 138 (source_name) BDBM88580 (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:BDBM88580 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88580 Open - 10.7270/Q2TX3M56
PubChem CID171844144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003923/BDB003923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003923/BDB003923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003923/BDB003923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003923/BDB003923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003923/BDB003923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88580 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1