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BDBM50130574

E3L046283
Internal ID: BDB046283
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046283/BDB046283.sdf
Basic Properties
Compound ID
E3L046283
Internal ID
BDB046283
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
1.8407
TPSA
72.0500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 247.00000000 nM
1 activity record(s) imported
InChIKey
NDQYUPQGHMVWNT-UHFFFAOYSA-N
SMILES
C[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
Aliases
BDBM50130574 (preferred) 2-(4-Methyl-4-oxy-piperazin-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one (source_name) BDBM50130574 (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:BDBM50130574 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130574 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10979819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046283/BDB046283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046283/BDB046283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046283/BDB046283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046283/BDB046283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046283/BDB046283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130574 IC50 247 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1