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BDBM214369

E3L009288
Internal ID: BDB009288
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009288/BDB009288.sdf
Basic Properties
Compound ID
E3L009288
Internal ID
BDB009288
Molecular formula
C22H28N4O3
Molecular weight
396.491000
Exact mass
396.216141
XLogP
0.9896
TPSA
89.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
XGXCENIYGKGHNC-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(CCO)CC1
Aliases
BDBM214369 (preferred) 4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214369 (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:BDBM214369 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214369 Open - 10.7270/Q2BZ64XD
PubChem CID25151107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009288/BDB009288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009288/BDB009288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009288/BDB009288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009288/BDB009288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009288/BDB009288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214369 Ki 8 nM Very high DOI: 10.7270/Q2BZ64XD 1