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7-(Trifluoromethyl)quinazolin-4-ol

E3L054138
Internal ID: BDB054138
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054138/BDB054138.sdf
Basic Properties
Compound ID
E3L054138
Internal ID
BDB054138
Molecular formula
C9H5F3N2O
Molecular weight
214.146000
Exact mass
214.035397
XLogP
1.9419
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
PPQZFZZPLINSJL-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2cc(C(F)(F)F)ccc12
Aliases
BDBM50365144 (preferred) 7-(Trifluoromethyl)quinazolin-4-ol (source_name) BDBM50365144 (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:BDBM50365144 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365144 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135742245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2cc(C(F)(F)F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054138/BDB054138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054138/BDB054138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054138/BDB054138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054138/BDB054138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054138/BDB054138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365144 IC50 7500 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1