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8-Hydroxy-2-methyl-4(3H)-quinazolinone

E3L045297
Internal ID: BDB045297
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045297/BDB045297.sdf
Basic Properties
Compound ID
E3L045297
Internal ID
BDB045297
Molecular formula
C9H8N2O2
Molecular weight
176.175000
Exact mass
176.058577
XLogP
0.9371
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
YJDAOHJWLUNFLX-UHFFFAOYSA-N
SMILES
Cc1nc2c(O)cccc2c(=O)[nH]1
Aliases
BDBM50068774 (preferred) 8-Hydroxy-2-methyl-4(3H)-quinazolinone (source_name) BDBM50068774 (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:BDBM50068774 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50068774 Open - 10.1021/jm030513r; 10.1016/j.ejmech.2019.01.024 PMID: 15481984; 30684797
PubChem CID135398517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(O)cccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045297/BDB045297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045297/BDB045297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045297/BDB045297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045297/BDB045297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045297/BDB045297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068774 Ki 52 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068774 Ki 48 nM High DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1