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BDBM50505342

E3L058166
Internal ID: BDB058166
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058166/BDB058166.sdf
Basic Properties
Compound ID
E3L058166
Internal ID
BDB058166
Molecular formula
C19H19FN2O3
Molecular weight
342.370000
Exact mass
342.137971
XLogP
2.9732
TPSA
75.2100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
ILBZVTXOJSVUIM-UHFFFAOYSA-N
SMILES
CC(C)(OCCO)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
Aliases
BDBM50505342 (preferred) 6-fluoro-2-{4-[1-(2-hydroxy-ethoxy)-1-methyl-ethyl]-phenyl}-3H-quinazolin-4-one (source_name) BDBM50505342 (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:BDBM50505342 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505342 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136236977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(OCCO)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058166/BDB058166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058166/BDB058166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058166/BDB058166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058166/BDB058166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058166/BDB058166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505342 IC50 2300 nM Low DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1