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BDBM538047

E3L024004
Internal ID: BDB024004
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024004/BDB024004.sdf
Basic Properties
Compound ID
E3L024004
Internal ID
BDB024004
Molecular formula
C25H29FN3O3P
Molecular weight
469.497000
Exact mass
469.193057
XLogP
3.9198
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
CXRWKRDZMZOWOK-UHFFFAOYSA-N
SMILES
CC(C)(C)CC(=O)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538047 (preferred) 4-[[3-[1-(3,3-dimethylbutanoyl)-4-oxo-1,4lambda5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538047 (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:BDBM538047 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538047 Open - 10.7270/Q20Z76F7
PubChem CID71478288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(=O)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024004/BDB024004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024004/BDB024004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024004/BDB024004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024004/BDB024004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024004/BDB024004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538047 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1