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BDBM538069

E3L024025
Internal ID: BDB024025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024025/BDB024025.sdf
Basic Properties
Compound ID
E3L024025
Internal ID
BDB024025
Molecular formula
C25H21F4N4O2P
Molecular weight
516.435000
Exact mass
516.133825
XLogP
4.5754
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OGPXWZVFXJOYPQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4ncccc4C(F)(F)F)CC3)c2)c2ccccc12
Aliases
BDBM538069 (preferred) 4-[[4-fluoro-3-[4-oxo-1-[3-(trifluoromethyl)pyridin-2-yl]-1,4lambda5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538069 (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:BDBM538069 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538069 Open - 10.7270/Q20Z76F7
PubChem CID71478620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4ncccc4C(F)(F)F)CC3)c2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024025/BDB024025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024025/BDB024025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024025/BDB024025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024025/BDB024025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024025/BDB024025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538069 IC50 550 nM Moderate DOI: 10.7270/Q20Z76F7 1