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BDBM50442527

E3L056371
Internal ID: BDB056371
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056371/BDB056371.sdf
Basic Properties
Compound ID
E3L056371
Internal ID
BDB056371
Molecular formula
C20H20N2O2
Molecular weight
320.392000
Exact mass
320.152478
XLogP
2.8245
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 1960.00000000 nM
1 activity record(s) imported
InChIKey
QTQPAYUBEVRWNK-LJQANCHMSA-N
SMILES
O=C1N[C@@H]2N(Cc3ccccc3C23CCOCC3)c2ccccc21
Aliases
BDBM50442527 (preferred) (6aR)-spiro[6a,12-dihydro-6H-isoquinolino[2,3-a]quinazoline-7,4'-oxane]-5-one (source_name) BDBM50442527 (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:BDBM50442527 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442527 Open - 10.1016/j.bmcl.2013.09.007 PMID: 24074844
PubChem CID1556947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@@H]2N(Cc3ccccc3C23CCOCC3)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056371/BDB056371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056371/BDB056371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056371/BDB056371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056371/BDB056371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056371/BDB056371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442527 IC50 1960 nM Low DOI: 10.1016/j.bmcl.2013.09.007
PMID: 24074844 		1