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BDBM538092

E3L024046
Internal ID: BDB024046
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024046/BDB024046.sdf
Basic Properties
Compound ID
E3L024046
Internal ID
BDB024046
Molecular formula
C22H23FN3O4P
Molecular weight
443.415000
Exact mass
443.141021
XLogP
3.4234
TPSA
92.3600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FEMVTGCOAIXYPF-UHFFFAOYSA-N
SMILES
CCOP1(=O)CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538092 (preferred) 4-[[3-(4-ethoxy-4-oxo-1,4lambda5-azaphosphinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538092 (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:BDBM538092 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538092 Open - 10.7270/Q20Z76F7
PubChem CID71076549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP1(=O)CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024046/BDB024046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024046/BDB024046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024046/BDB024046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024046/BDB024046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024046/BDB024046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538092 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1