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BDBM214161

E3L009087
Internal ID: BDB009087
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009087/BDB009087.sdf
Basic Properties
Compound ID
E3L009087
Internal ID
BDB009087
Molecular formula
C16H15F3N2O
Molecular weight
308.303000
Exact mass
308.113648
XLogP
3.3429
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 9220.00000000 nM
1 activity record(s) imported
InChIKey
OLXUKWVAQIAYMI-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(C(c2ccccc2)C(F)(F)F)c2c1CCCC2
Aliases
BDBM214161 (preferred) 4-(2,2,2-trifluoro-1-phenylethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214161 (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:BDBM214161 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214161 Open - 10.7270/Q2BZ64XD
PubChem CID69046762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(C(c2ccccc2)C(F)(F)F)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009087/BDB009087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009087/BDB009087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009087/BDB009087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009087/BDB009087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009087/BDB009087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214161 Ki 9220 nM Low DOI: 10.7270/Q2BZ64XD 1