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US20250388593, Example 154

E3L003937
Internal ID: BDB003937
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003937/BDB003937.sdf
Basic Properties
Compound ID
E3L003937
Internal ID
BDB003937
Molecular formula
C17H17N3O4
Molecular weight
327.340000
Exact mass
327.121906
XLogP
1.4868
TPSA
92.5100
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MGQWJXIYXVJOQL-UHFFFAOYSA-N
SMILES
O=C1CCCC2(CCN(C(=O)c3nc4ccccc4o3)C2)C(=O)N1
Aliases
BDBM88595 (preferred) US20250388593, Example 154 (source_name) BDBM88595 (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:BDBM88595 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88595 Open - 10.7270/Q2TX3M56
PubChem CID177778493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2(CCN(C(=O)c3nc4ccccc4o3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003937/BDB003937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003937/BDB003937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003937/BDB003937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003937/BDB003937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003937/BDB003937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88595 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1