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BDBM511661

E3L021147
Internal ID: BDB021147
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021147/BDB021147.sdf
Basic Properties
Compound ID
E3L021147
Internal ID
BDB021147
Molecular formula
C18H15N3O5
Molecular weight
353.334000
Exact mass
353.101171
XLogP
1.2929
TPSA
108.7200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
NUWJDBAJYMJUJR-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(NCc4ccco4)cc3C2=O)C(=O)N1
Aliases
BDBM511661 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-5-(furan-2-ylmethylamino)isoindole-1,3-dione (source_name) BDBM511661 (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:BDBM511661 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511661 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511661 Open - 10.7270/Q2G44TFM
PubChem CID24788856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(NCc4ccco4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021147/BDB021147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021147/BDB021147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021147/BDB021147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021147/BDB021147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021147/BDB021147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511661 IC50 40 nM High DOI: 10.7270/Q2G44TFM 2 source records