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BDBM214198

E3L009124
Internal ID: BDB009124
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009124/BDB009124.sdf
Basic Properties
Compound ID
E3L009124
Internal ID
BDB009124
Molecular formula
C13H20N4O
Molecular weight
248.330000
Exact mass
248.163711
XLogP
-0.2474
TPSA
69.8100
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 556.00000000 nM
1 activity record(s) imported
InChIKey
MZSPTZZUFNQCKF-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(CC2CNCCN2)c2c1CCCC2
Aliases
BDBM214198 (preferred) 4-(Piperazin-2-ylmethyl)-5,6,7,8-tetrahydrophthalazin-1(2h)-one (source_name) BDBM214198 (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:BDBM214198 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214198 Open - 10.7270/Q2BZ64XD
PubChem CID69043912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(CC2CNCCN2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009124/BDB009124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009124/BDB009124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009124/BDB009124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009124/BDB009124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009124/BDB009124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214198 Ki 556 nM Moderate DOI: 10.7270/Q2BZ64XD 1