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BDBM538051

E3L024008
Internal ID: BDB024008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024008/BDB024008.sdf
Basic Properties
Compound ID
E3L024008
Internal ID
BDB024008
Molecular formula
C22H24FN4O3P
Molecular weight
442.431000
Exact mass
442.157005
XLogP
2.6386
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OTUFIKSADHPTNT-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538051 (preferred) 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N,N-dimethyl-4-oxo-1,4lambda5-azaphosphinane-1-carboxamide (source_name) BDBM538051 (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:BDBM538051 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538051 Open - 10.7270/Q20Z76F7
PubChem CID71076641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=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/BDB024008/BDB024008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024008/BDB024008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024008/BDB024008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024008/BDB024008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024008/BDB024008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538051 IC50 550 nM Moderate DOI: 10.7270/Q20Z76F7 1