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BDBM538076

E3L024032
Internal ID: BDB024032
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024032/BDB024032.sdf
Basic Properties
Compound ID
E3L024032
Internal ID
BDB024032
Molecular formula
C26H27FN5O2P
Molecular weight
491.507000
Exact mass
491.188640
XLogP
3.9041
TPSA
91.8400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IXFDPFHDABHEOA-UHFFFAOYSA-N
SMILES
CCCc1cnc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1
Aliases
BDBM538076 (preferred) 4-[[4-fluoro-3-[4-oxo-1-(5-propylpyrimidin-2-yl)-1,4lambda5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538076 (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:BDBM538076 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538076 Open - 10.7270/Q20Z76F7
PubChem CID71478819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cnc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024032/BDB024032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024032/BDB024032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024032/BDB024032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024032/BDB024032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024032/BDB024032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538076 IC50 550 nM Moderate DOI: 10.7270/Q20Z76F7 1