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BDBM538074

E3L024030
Internal ID: BDB024030
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024030/BDB024030.sdf
Basic Properties
Compound ID
E3L024030
Internal ID
BDB024030
Molecular formula
C26H26FN4O3P
Molecular weight
492.491000
Exact mass
492.172656
XLogP
3.6099
TPSA
99.1800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
ZKZXUFZBTNTAST-UHFFFAOYSA-N
SMILES
CC(O)c1cccnc1N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538074 (preferred) 4-[[4-fluoro-3-[1-[3-(1-hydroxyethyl)-2-pyridinyl]-4-oxo-1,4lambda5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538074 (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:BDBM538074 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538074 Open - 10.7270/Q20Z76F7
PubChem CID71478733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1cccnc1N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024030/BDB024030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024030/BDB024030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024030/BDB024030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024030/BDB024030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024030/BDB024030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538074 IC50 550 nM Moderate DOI: 10.7270/Q20Z76F7 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538074 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1