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BDBM733973

E3L037034
Internal ID: BDB037034
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037034/BDB037034.sdf
Basic Properties
Compound ID
E3L037034
Internal ID
BDB037034
Molecular formula
C13H9FN2O4
Molecular weight
276.223000
Exact mass
276.054635
XLogP
0.3850
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
SCJORWDJJJWLJD-UHFFFAOYSA-N
SMILES
O=C1CCC(F)(N2C(=O)c3ccccc3C2=O)C(=O)N1
Aliases
BDBM733973 (preferred) 1,3-Dioxo-2-(2,6-dioxo-3-fluoropiperidin-3-yl)isoindoline (source_name) BDBM733973 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733973 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733973 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733973 Open - 10.7270/Q2FN1BRK
PubChem CID9882050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(F)(N2C(=O)c3ccccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037034/BDB037034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037034/BDB037034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037034/BDB037034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037034/BDB037034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037034/BDB037034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733973 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records