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Pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5(6H)-one

E3L051554
Internal ID: BDB051554
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051554/BDB051554.sdf
Basic Properties
Compound ID
E3L051554
Internal ID
BDB051554
Molecular formula
C14H9N3O
Molecular weight
235.246000
Exact mass
235.074562
XLogP
2.3290
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 850.00000000 nM
1 activity record(s) imported
InChIKey
ZQOPGDMQHHFSBA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(nc3ccccn32)c2ccccc12
Aliases
BDBM50304573 (preferred) Pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5(6H)-one (source_name) BDBM50304573 (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:BDBM50304573 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304573 Open - 10.1016/j.bmc.2009.09.014 PMID: 19800803
PubChem CID13815303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(nc3ccccn32)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051554/BDB051554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051554/BDB051554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051554/BDB051554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051554/BDB051554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051554/BDB051554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50304573 IC50 850 nM Moderate DOI: 10.1016/j.bmc.2009.09.014
PMID: 19800803 		1