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BDBM50188469

E3L047893
Internal ID: BDB047893
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047893/BDB047893.sdf
Basic Properties
Compound ID
E3L047893
Internal ID
BDB047893
Molecular formula
C15H9F3N2O2
Molecular weight
306.243000
Exact mass
306.061612
XLogP
3.7268
TPSA
66.2400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 3105.00000000 nM
1 activity record(s) imported
InChIKey
ZZCRCAHSCCNAPB-UHFFFAOYSA-N
SMILES
Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12
Aliases
BDBM50188469 (preferred) 8-Hydroxy-2-[4-(Trifluoromethyl)phenyl]-3,4-Dihydroquinazolin-4-One (source_name) BDBM50188469 (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:BDBM50188469 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188469 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135417291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047893/BDB047893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047893/BDB047893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047893/BDB047893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047893/BDB047893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047893/BDB047893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188469 IC50 3105 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1