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US20250388593, Example 355

E3L004190
Internal ID: BDB004190
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004190/BDB004190.sdf
Basic Properties
Compound ID
E3L004190
Internal ID
BDB004190
Molecular formula
C49H61ClN8O4S
Molecular weight
893.599000
Exact mass
892.422501
XLogP
9.2203
TPSA
150.6800
HBA / HBD
9 / 3
Rotatable bonds
17
Heavy atoms / rings
63 / 9
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
OKJAOOTVRFXNEE-NSPNILJUSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCC(=O)N1CCC(c3cccc(NC45CCC(CC4)C(=O)NC5=O)c3)CC1)c1nnc(C)n1-2
Aliases
BDBM95584 (preferred) US20250388593, Example 355 (source_name) BDBM95584 (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:BDBM95584 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95584 Open - 10.7270/Q2TX3M56
PubChem CID177778518 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)NCCCCCCCCCCC(=O)N1CCC(c3cccc(NC45CCC(CC4)C(=O)NC5=O)c3)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004190/BDB004190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004190/BDB004190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004190/BDB004190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004190/BDB004190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004190/BDB004190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95584 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1