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BDBM653975

E3L032754
Internal ID: BDB032754
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032754/BDB032754.sdf
Basic Properties
Compound ID
E3L032754
Internal ID
BDB032754
Molecular formula
C25H25F2N5O5
Molecular weight
513.501000
Exact mass
513.182375
XLogP
2.8268
TPSA
120.9400
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
YGXJUGFKVBAQDE-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(N5CCCC(F)(F)C5)nc4)cc3C2=O)C(=O)N1
Aliases
BDBM653975 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]carbamate (source_name) BDBM653975 (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:BDBM653975 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653975 Open - 10.7270/Q2ZW1R6F
PubChem CID164584354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(N5CCCC(F)(F)C5)nc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032754/BDB032754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032754/BDB032754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032754/BDB032754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032754/BDB032754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032754/BDB032754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653975 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1