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US20250388593, Example 43

E3L003839
Internal ID: BDB003839
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003839/BDB003839.sdf
Basic Properties
Compound ID
E3L003839
Internal ID
BDB003839
Molecular formula
C17H18N4O4S
Molecular weight
374.422000
Exact mass
374.104876
XLogP
1.5011
TPSA
101.4900
HBA / HBD
8 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
KUJTZKMAFZBHOW-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2ncnc(N3CCC4(CCCC(=O)NC4=O)C3)c2s1
Aliases
BDBM88438 (preferred) US20250388593, Example 43 (source_name) BDBM88438 (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:BDBM88438 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88438 Open - 10.7270/Q2TX3M56
PubChem CID177778507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2ncnc(N3CCC4(CCCC(=O)NC4=O)C3)c2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003839/BDB003839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003839/BDB003839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003839/BDB003839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003839/BDB003839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003839/BDB003839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88438 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1