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US20250388593, Example 332

E3L004169
Internal ID: BDB004169
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004169/BDB004169.sdf
Basic Properties
Compound ID
E3L004169
Internal ID
BDB004169
Molecular formula
C42H48ClN9O5S
Molecular weight
826.424000
Exact mass
825.318764
XLogP
5.9471
TPSA
174.3700
HBA / HBD
9 / 3
Rotatable bonds
15
Heavy atoms / rings
58 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
QHGDIJNBWZOFRR-JKNLKRECSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)Cn1c(=O)n(C3CCCC(=O)NC3=O)c3ccccc31)c1nnc(C)n1-2
Aliases
BDBM95563 (preferred) US20250388593, Example 332 (source_name) BDBM95563 (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:BDBM95563 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95563 Open - 10.7270/Q2TX3M56
PubChem CID177778534 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)NCCCCCCCCNC(=O)Cn1c(=O)n(C3CCCC(=O)NC3=O)c3ccccc31)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004169/BDB004169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004169/BDB004169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004169/BDB004169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004169/BDB004169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004169/BDB004169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95563 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1