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US20250388593, Example 195

E3L003968
Internal ID: BDB003968
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003968/BDB003968.sdf
Basic Properties
Compound ID
E3L003968
Internal ID
BDB003968
Molecular formula
C25H35N3O5
Molecular weight
457.571000
Exact mass
457.257671
XLogP
3.8531
TPSA
99.4000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
RVHQTWFOORQKIY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)CCCCCCCn1c(=O)n(C2CCCC(=O)NC2=O)c2ccccc21
Aliases
BDBM88627 (preferred) US20250388593, Example 195 (source_name) BDBM88627 (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:BDBM88627 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88627 Open - 10.7270/Q2TX3M56
PubChem CID175638675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)CCCCCCCn1c(=O)n(C2CCCC(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003968/BDB003968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003968/BDB003968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003968/BDB003968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003968/BDB003968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003968/BDB003968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88627 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1