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US20250388593, Example 303

E3L004143
Internal ID: BDB004143
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004143/BDB004143.sdf
Basic Properties
Compound ID
E3L004143
Internal ID
BDB004143
Molecular formula
C24H35N5O4S
Molecular weight
489.642000
Exact mass
489.240976
XLogP
5.0198
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MWDBNCLOENVOAH-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCCCCCCNc1ccc2nc(N3CCCC(=O)NC3=O)sc2c1
Aliases
BDBM95537 (preferred) US20250388593, Example 303 (source_name) BDBM95537 (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:BDBM95537 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95537 Open - 10.7270/Q2TX3M56
PubChem CID171843950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCCCCCNc1ccc2nc(N3CCCC(=O)NC3=O)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004143/BDB004143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004143/BDB004143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004143/BDB004143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004143/BDB004143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004143/BDB004143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95537 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1