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BDBM50505336

E3L058160
Internal ID: BDB058160
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058160/BDB058160.sdf
Basic Properties
Compound ID
E3L058160
Internal ID
BDB058160
Molecular formula
C20H19F2N3O
Molecular weight
355.388000
Exact mass
355.149619
XLogP
3.6775
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
GPNUQNSOOWDVCV-UHFFFAOYSA-N
SMILES
CN1CCC(c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1
Aliases
BDBM50505336 (preferred) 6,8-difluoro-2-[4-(1-methylpiperidin-4-yl)phenyl]-3H-quinazolin-4-one (source_name) BDBM50505336 (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:BDBM50505336 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505336 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136258723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058160/BDB058160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058160/BDB058160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058160/BDB058160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058160/BDB058160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058160/BDB058160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505336 IC50 3700 nM Low DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1