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7,8-dihydrocyclopenta[e]isoindole-1,3(2H,6H)-dione

E3L047610
Internal ID: BDB047610
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047610/BDB047610.sdf
Basic Properties
Compound ID
E3L047610
Internal ID
BDB047610
Molecular formula
C11H9NO2
Molecular weight
187.198000
Exact mass
187.063329
XLogP
1.0589
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 2220.00000000 nM
1 activity record(s) imported
InChIKey
ZHYOCDAGFHASIF-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1ccc1c2CCC1
Aliases
BDBM50177480 (preferred) 7,8-dihydrocyclopenta[e]isoindole-1,3(2H,6H)-dione (source_name) BDBM50177480 (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:BDBM50177480 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177480 Open - 10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem CID22918383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1ccc1c2CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047610/BDB047610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047610/BDB047610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047610/BDB047610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047610/BDB047610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047610/BDB047610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177480 IC50 2220 nM Low DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1