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6H-Pyrimido[1'',2'':1,2]imidazo[5,4-c]isoquinolin-5-one

E3L051549
Internal ID: BDB051549
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051549/BDB051549.sdf
Basic Properties
Compound ID
E3L051549
Internal ID
BDB051549
Molecular formula
C13H8N4O
Molecular weight
236.234000
Exact mass
236.069811
XLogP
1.7240
TPSA
63.0500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 5780.00000000 nM
1 activity record(s) imported
InChIKey
ZREWYLZFFAQUQO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(nc3ncccn32)c2ccccc12
Aliases
BDBM50304568 (preferred) 6H-Pyrimido[1'',2'':1,2]imidazo[5,4-c]isoquinolin-5-one (source_name) BDBM50304568 (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:BDBM50304568 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304568 Open - 10.1016/j.bmc.2009.09.014 PMID: 19800803
PubChem CID46225796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(nc3ncccn32)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051549/BDB051549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051549/BDB051549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051549/BDB051549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051549/BDB051549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051549/BDB051549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50304568 IC50 5780 nM Low DOI: 10.1016/j.bmc.2009.09.014
PMID: 19800803 		1