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BDBM538078

E3L024034
Internal ID: BDB024034
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024034/BDB024034.sdf
Basic Properties
Compound ID
E3L024034
Internal ID
BDB024034
Molecular formula
C23H25FN3O2P
Molecular weight
425.444000
Exact mass
425.166842
XLogP
3.5095
TPSA
66.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MWHISZFIZRADQG-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(C4CCC4)CC3)c2)c2ccccc12
Aliases
BDBM538078 (preferred) 4-[[3-(1-cyclobutyl-4-oxo-1,4lambda5-azaphosphinan-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538078 (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:BDBM538078 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538078 Open - 10.7270/Q20Z76F7
PubChem CID71478820 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(C4CCC4)CC3)c2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024034/BDB024034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024034/BDB024034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024034/BDB024034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024034/BDB024034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024034/BDB024034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538078 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1