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Naphthalimide

E3L045855
Internal ID: BDB045855
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045855/BDB045855.sdf
Basic Properties
Compound ID
E3L045855
Internal ID
BDB045855
Molecular formula
C12H7NO2
Molecular weight
197.193000
Exact mass
197.047678
XLogP
1.7234
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
XJHABGPPCLHLLV-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2cccc3cccc1c23
Aliases
BDBM50106194 (preferred) Naphthalimide (source_name) BDBM50106194 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50106194 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106194 Open - 10.1021/jm010116l PMID: 11689065
PubChem CID66491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2cccc3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045855/BDB045855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045855/BDB045855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045855/BDB045855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045855/BDB045855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045855/BDB045855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106194 IC50 1400 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1