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US20250388593, Example 153

E3L003936
Internal ID: BDB003936
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003936/BDB003936.sdf
Basic Properties
Compound ID
E3L003936
Internal ID
BDB003936
Molecular formula
C17H18N4O3
Molecular weight
326.356000
Exact mass
326.137890
XLogP
0.9933
TPSA
83.7800
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LOHLEKZBJJGRFN-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCN(C(=O)c3cnn4ccccc34)C2)C(=O)N1
Aliases
BDBM88594 (preferred) US20250388593, Example 153 (source_name) BDBM88594 (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:BDBM88594 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88594 Open - 10.7270/Q2TX3M56
PubChem CID177778556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCN(C(=O)c3cnn4ccccc34)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003936/BDB003936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003936/BDB003936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003936/BDB003936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003936/BDB003936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003936/BDB003936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88594 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1