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BDBM538098

E3L024051
Internal ID: BDB024051
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024051/BDB024051.sdf
Basic Properties
Compound ID
E3L024051
Internal ID
BDB024051
Molecular formula
C23H21FN5O3P
Molecular weight
465.425000
Exact mass
465.136604
XLogP
2.4425
TPSA
112.0700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FZJVXOBGMQGVHJ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(C(O)c2ccc(F)c(P3(=O)CCN(c4ncccn4)CC3)c2)c2ccccc12
Aliases
BDBM538098 (preferred) 4-[[4-fluoro-3-(4-oxo-1-pyrimidin-2-yl-1,4lambda5-azaphosphinan-4-yl)phenyl]-hydroxymethyl]-2H-phthalazin-1-one (source_name) BDBM538098 (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:BDBM538098 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538098 Open - 10.7270/Q20Z76F7
PubChem CID71109795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(C(O)c2ccc(F)c(P3(=O)CCN(c4ncccn4)CC3)c2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024051/BDB024051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024051/BDB024051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024051/BDB024051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024051/BDB024051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024051/BDB024051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538098 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1