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BDBM214236

E3L009161
Internal ID: BDB009161
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009161/BDB009161.sdf
Basic Properties
Compound ID
E3L009161
Internal ID
BDB009161
Molecular formula
C21H22FN3O3
Molecular weight
383.423000
Exact mass
383.164520
XLogP
2.6681
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
PVGBDMPIUVQZRY-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
Aliases
BDBM214236 (preferred) 1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3,3-dimethylpyrrolidine-2,5-dione (source_name) BDBM214236 (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:BDBM214236 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214236 Open - 10.7270/Q2BZ64XD
PubChem CID25006848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009161/BDB009161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009161/BDB009161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009161/BDB009161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009161/BDB009161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009161/BDB009161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214236 Ki 4 nM Very high DOI: 10.7270/Q2BZ64XD 1