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US20250388593, Example 119

E3L003908
Internal ID: BDB003908
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003908/BDB003908.sdf
Basic Properties
Compound ID
E3L003908
Internal ID
BDB003908
Molecular formula
C14H14N4O3S
Molecular weight
318.358000
Exact mass
318.078661
XLogP
2.0911
TPSA
91.4000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
GFTUBOIUECZKEX-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc2nc(N3CCCC(=O)NC3=O)sc2c1
Aliases
BDBM88523 (preferred) US20250388593, Example 119 (source_name) BDBM88523 (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:BDBM88523 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88523 Open - 10.7270/Q2TX3M56
PubChem CID171844093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc2nc(N3CCCC(=O)NC3=O)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003908/BDB003908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003908/BDB003908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003908/BDB003908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003908/BDB003908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003908/BDB003908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88523 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1