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BDBM653938

E3L032717
Internal ID: BDB032717
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032717/BDB032717.sdf
Basic Properties
Compound ID
E3L032717
Internal ID
BDB032717
Molecular formula
C25H26N4O5
Molecular weight
462.506000
Exact mass
462.190320
XLogP
1.9064
TPSA
99.2600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JUEASLGPFBKJQP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3C2=O)C(=O)N1
Aliases
BDBM653938 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl 4-phenylpiperazine-1-carboxylate (source_name) BDBM653938 (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:BDBM653938 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653938 Open - 10.7270/Q2ZW1R6F
PubChem CID164584174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032717/BDB032717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032717/BDB032717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032717/BDB032717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032717/BDB032717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032717/BDB032717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653938 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1