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BDBM767024

E3L040839
Internal ID: BDB040839
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040839/BDB040839.sdf
Basic Properties
Compound ID
E3L040839
Internal ID
BDB040839
Molecular formula
C25H36FN3O3S
Molecular weight
477.646000
Exact mass
477.246141
XLogP
4.3612
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
33 / 3
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
IZCSZHGYWCPWBH-UHFFFAOYSA-N
SMILES
CCN(CC)CCCCCCCCSc1cc(F)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM767024 (preferred) 3-(4-((8-(Diethylamino)octyl)thio)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767024 (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:BDBM767024 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767024 Open - 10.7270/Q23201MQ
PubChem CID171064725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCCCCCCSc1cc(F)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040839/BDB040839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040839/BDB040839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040839/BDB040839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040839/BDB040839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040839/BDB040839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767024 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1