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Quinazolinedione

E3L045857
Internal ID: BDB045857
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045857/BDB045857.sdf
Basic Properties
Compound ID
E3L045857
Internal ID
BDB045857
Molecular formula
C8H6N2O2
Molecular weight
162.148000
Exact mass
162.042927
XLogP
0.2164
TPSA
65.7200
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
SDQJTWBNWQABLE-UHFFFAOYSA-N
SMILES
O=c1[nH]c(=O)c2ccccc2[nH]1
Aliases
BDBM50106196 (preferred) Quinazolinedione (source_name) BDBM50106196 (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:BDBM50106196 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106196 Open - 10.1021/jm010116l PMID: 11689065
PubChem CID64048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(=O)c2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045857/BDB045857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045857/BDB045857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045857/BDB045857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045857/BDB045857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045857/BDB045857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106196 IC50 8100 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1