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US20250388593, Example 262

E3L004112
Internal ID: BDB004112
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004112/BDB004112.sdf
Basic Properties
Compound ID
E3L004112
Internal ID
BDB004112
Molecular formula
C20H24N2O5S
Molecular weight
404.488000
Exact mass
404.140593
XLogP
2.7051
TPSA
94.4700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
QJRHKWWEQRSGEL-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)CCc1ccc2c(c1)sc(=O)n2C1CCCC(=O)NC1=O
Aliases
BDBM95506 (preferred) US20250388593, Example 262 (source_name) BDBM95506 (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:BDBM95506 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95506 Open - 10.7270/Q2TX3M56
PubChem CID175638938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)CCc1ccc2c(c1)sc(=O)n2C1CCCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004112/BDB004112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004112/BDB004112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004112/BDB004112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004112/BDB004112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004112/BDB004112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95506 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1