< Back to small molecule database

BDBM50295203

E3L051279
Internal ID: BDB051279
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051279/BDB051279.sdf
Basic Properties
Compound ID
E3L051279
Internal ID
BDB051279
Molecular formula
C17H10F3N3O2
Molecular weight
345.280000
Exact mass
345.072511
XLogP
3.7414
TPSA
59.3900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
WACQTCGYDVZLMO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)nn2c2ccccc12
Aliases
BDBM50295203 (preferred) 2-(4-(trifluoromethoxy)phenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one (source_name) BDBM50295203 (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:BDBM50295203 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295203 Open - 10.1016/j.bmcl.2009.05.113 PMID: 19541484
PubChem CID135907003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)nn2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051279/BDB051279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051279/BDB051279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051279/BDB051279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051279/BDB051279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051279/BDB051279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50295203 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.05.113
PMID: 19541484 		1