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BDBM214381

E3L009293
Internal ID: BDB009293
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009293/BDB009293.sdf
Basic Properties
Compound ID
E3L009293
Internal ID
BDB009293
Molecular formula
C19H20FN3O2
Molecular weight
341.386000
Exact mass
341.153955
XLogP
2.6763
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
SCHADRKRZHWJBN-UHFFFAOYSA-N
SMILES
CC(c1ccc(F)c(N2CCC2=O)c1)c1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214381 (preferred) 4-[1-[4-fluoro-3-(2-oxoazetidin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214381 (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:BDBM214381 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214381 Open - 10.7270/Q2BZ64XD
PubChem CID69043931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(F)c(N2CCC2=O)c1)c1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009293/BDB009293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009293/BDB009293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009293/BDB009293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009293/BDB009293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009293/BDB009293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214381 Ki 56 nM High DOI: 10.7270/Q2BZ64XD 1