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BDBM50068765

E3L045294
Internal ID: BDB045294
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045294/BDB045294.sdf
Basic Properties
Compound ID
E3L045294
Internal ID
BDB045294
Molecular formula
C16H11F3N2O
Molecular weight
304.271000
Exact mass
304.082348
XLogP
3.9173
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
GDPZGQDEZJRADO-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
Aliases
BDBM50068765 (preferred) 8-Methyl-2-[4-(Trifluoromethyl)phenyl]-3h-Quinazolin-4-One (source_name) BDBM50068765 (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:BDBM50068765 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50068765 Open - 10.1021/ml400260b PMID: 24900625
PubChem CID135456762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045294/BDB045294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045294/BDB045294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045294/BDB045294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045294/BDB045294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045294/BDB045294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068765 IC50 >5000 nM Low DOI: 10.1021/ml400260b
PMID: 24900625 		1