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BDBM50442530

E3L056374
Internal ID: BDB056374
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056374/BDB056374.sdf
Basic Properties
Compound ID
E3L056374
Internal ID
BDB056374
Molecular formula
C16H14N2O
Molecular weight
250.301000
Exact mass
250.110613
XLogP
2.3188
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 1920.00000000 nM
1 activity record(s) imported
InChIKey
DVRUWQOQMFRZES-OAHLLOKOSA-N
SMILES
O=C1N[C@H]2Cc3ccccc3CN2c2ccccc21
Aliases
BDBM50442530 (preferred) (6aR)-6,6a,7,12-tetrahydroisoquinolino[2,3-a]quinazolin-5-one (source_name) BDBM50442530 (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:BDBM50442530 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442530 Open - 10.1016/j.bmcl.2013.09.007 PMID: 24074844
PubChem CID687511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@H]2Cc3ccccc3CN2c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056374/BDB056374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056374/BDB056374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056374/BDB056374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056374/BDB056374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056374/BDB056374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442530 IC50 1920 nM Low DOI: 10.1016/j.bmcl.2013.09.007
PMID: 24074844 		1