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US20250388593, Example 93

E3L003889
Internal ID: BDB003889
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003889/BDB003889.sdf
Basic Properties
Compound ID
E3L003889
Internal ID
BDB003889
Molecular formula
C20H27N3O4
Molecular weight
373.453000
Exact mass
373.200156
XLogP
2.4502
TPSA
88.6000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ONWARMZJYDVOFB-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)c1ccc(N2CCCC3(CCCC(=O)NC3=O)C2)nc1
Aliases
BDBM88499 (preferred) US20250388593, Example 93 (source_name) BDBM88499 (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:BDBM88499 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88499 Open - 10.7270/Q2TX3M56
PubChem CID171843952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)c1ccc(N2CCCC3(CCCC(=O)NC3=O)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003889/BDB003889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003889/BDB003889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003889/BDB003889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003889/BDB003889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003889/BDB003889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88499 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1