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US20250388593, Example 322

E3L004160
Internal ID: BDB004160
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004160/BDB004160.sdf
Basic Properties
Compound ID
E3L004160
Internal ID
BDB004160
Molecular formula
C40H43ClN8O4S2
Molecular weight
799.423000
Exact mass
798.253722
XLogP
7.1881
TPSA
143.7000
HBA / HBD
11 / 2
Rotatable bonds
11
Heavy atoms / rings
55 / 8
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
KNJULYUGHFKKKM-AYLNDXQWSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCOc1ccc3nc(N4CCC5(CCCC(=O)NC5=O)C4)sc3c1)c1nnc(C)n1-2
Aliases
BDBM95554 (preferred) US20250388593, Example 322 (source_name) BDBM95554 (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:BDBM95554 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95554 Open - 10.7270/Q2TX3M56
PubChem CID177778582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCOc1ccc3nc(N4CCC5(CCCC(=O)NC5=O)C4)sc3c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004160/BDB004160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004160/BDB004160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004160/BDB004160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004160/BDB004160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004160/BDB004160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95554 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1