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BDBM50505345

E3L058169
Internal ID: BDB058169
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058169/BDB058169.sdf
Basic Properties
Compound ID
E3L058169
Internal ID
BDB058169
Molecular formula
C19H19FN4O
Molecular weight
338.386000
Exact mass
338.154289
XLogP
2.4810
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
ZQAMFUHPGNZLHA-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3nc4ccc(F)cc4c(=O)[nH]3)cc2)CC1
Aliases
BDBM50505345 (preferred) 6-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-quinazolin-4-one (source_name) BDBM50505345 (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:BDBM50505345 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505345 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136236980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3nc4ccc(F)cc4c(=O)[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058169/BDB058169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058169/BDB058169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058169/BDB058169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058169/BDB058169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058169/BDB058169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505345 IC50 370 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1