< Back to small molecule database

BDBM50505343

E3L058167
Internal ID: BDB058167
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058167/BDB058167.sdf
Basic Properties
Compound ID
E3L058167
Internal ID
BDB058167
Molecular formula
C20H21FN2O3
Molecular weight
356.397000
Exact mass
356.153621
XLogP
3.6273
TPSA
64.2100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
IAIXKHJSBQJCKK-UHFFFAOYSA-N
SMILES
COCCOC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
Aliases
BDBM50505343 (preferred) 6-fluoro-2-[4-[2-(2-methoxyethoxy)propan-2-yl]phenyl]-3H-quinazolin-4-one (source_name) BDBM50505343 (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:BDBM50505343 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505343 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136236978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058167/BDB058167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058167/BDB058167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058167/BDB058167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058167/BDB058167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058167/BDB058167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505343 IC50 5700 nM Low DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1