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BDBM214186

E3L009112
Internal ID: BDB009112
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009112/BDB009112.sdf
Basic Properties
Compound ID
E3L009112
Internal ID
BDB009112
Molecular formula
C22H21FN2O3S
Molecular weight
412.486000
Exact mass
412.125692
XLogP
3.4491
TPSA
79.8900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
WBUMSDXUFORXOP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1
Aliases
BDBM214186 (preferred) 4-[[4-fluoro-3-(3-methylsulfonylphenyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214186 (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:BDBM214186 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214186 Open - 10.7270/Q2BZ64XD
PubChem CID25006468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009112/BDB009112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009112/BDB009112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009112/BDB009112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009112/BDB009112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009112/BDB009112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214186 Ki 85 nM High DOI: 10.7270/Q2BZ64XD 1