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4-Quinazolone, 2-butyl

E3L055914
Internal ID: BDB055914
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055914/BDB055914.sdf
Basic Properties
Compound ID
E3L055914
Internal ID
BDB055914
Molecular formula
C12H14N2O
Molecular weight
202.257000
Exact mass
202.110613
XLogP
2.2657
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 8886.00000000 nM
1 activity record(s) imported
InChIKey
WBFIFMJPHUALRV-UHFFFAOYSA-N
SMILES
CCCCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50433099 (preferred) 4-Quinazolone, 2-butyl (source_name) BDBM50433099 (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:BDBM50433099 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433099 Open - 10.1016/j.bmcl.2013.02.094 PMID: 23522835
PubChem CID135512543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055914/BDB055914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055914/BDB055914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055914/BDB055914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055914/BDB055914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055914/BDB055914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50433099 IC50 8886 nM Low DOI: 10.1016/j.bmcl.2013.02.094
PMID: 23522835 		1