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BDBM214244

E3L009168
Internal ID: BDB009168
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009168/BDB009168.sdf
Basic Properties
Compound ID
E3L009168
Internal ID
BDB009168
Molecular formula
C20H22FN3O2
Molecular weight
355.413000
Exact mass
355.169605
XLogP
2.8955
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
KPZOMTQDJSMRGI-UHFFFAOYSA-N
SMILES
O=C1CCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214244 (preferred) 4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214244 (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:BDBM214244 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214244 Open - 10.7270/Q2BZ64XD
PubChem CID25007230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009168/BDB009168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009168/BDB009168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009168/BDB009168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009168/BDB009168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009168/BDB009168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214244 Ki 2 nM Very high DOI: 10.7270/Q2BZ64XD 1