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US20250388593, Example 331

E3L004168
Internal ID: BDB004168
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004168/BDB004168.sdf
Basic Properties
Compound ID
E3L004168
Internal ID
BDB004168
Molecular formula
C40H48ClN9O6S
Molecular weight
818.401000
Exact mass
817.313679
XLogP
3.6288
TPSA
188.0600
HBA / HBD
11 / 3
Rotatable bonds
15
Heavy atoms / rings
57 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
XUIFDPLURSDDDN-XLTVJXRZSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)CN1CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C1)c1nnc(C)n1-2
Aliases
BDBM95562 (preferred) US20250388593, Example 331 (source_name) BDBM95562 (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:BDBM95562 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95562 Open - 10.7270/Q2TX3M56
PubChem CID177778595 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)CN1CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004168/BDB004168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004168/BDB004168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004168/BDB004168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004168/BDB004168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004168/BDB004168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95562 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1