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BDBM538097

E3L024050
Internal ID: BDB024050
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024050/BDB024050.sdf
Basic Properties
Compound ID
E3L024050
Internal ID
BDB024050
Molecular formula
C26H25FN3O3P
Molecular weight
477.476000
Exact mass
477.161757
XLogP
3.6481
TPSA
86.2900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QNPWIEDIGMOLNI-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(C(O)c2ccc(F)c(P3(=O)CCN(Cc4ccccc4)CC3)c2)c2ccccc12
Aliases
BDBM538097 (preferred) 4-[[3-(1-benzyl-4-oxo-1,4lambda5-azaphosphinan-4-yl)-4-fluorophenyl]-hydroxymethyl]-2H-phthalazin-1-one (source_name) BDBM538097 (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:BDBM538097 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538097 Open - 10.7270/Q20Z76F7
PubChem CID71109462 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(Cc4ccccc4)CC3)c2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024050/BDB024050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024050/BDB024050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024050/BDB024050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024050/BDB024050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024050/BDB024050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538097 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1