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BDBM50130575

E3L046284
Internal ID: BDB046284
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046284/BDB046284.sdf
Basic Properties
Compound ID
E3L046284
Internal ID
BDB046284
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
1.8281
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
YRVTWLAUEOBDFG-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
Aliases
BDBM50130575 (preferred) 2-(4-methylpiperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one (source_name) BDBM50130575 (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:BDBM50130575 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130575 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID9796149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046284/BDB046284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046284/BDB046284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046284/BDB046284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046284/BDB046284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046284/BDB046284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130575 IC50 45 nM High DOI: 10.1021/jm030109s
PMID: 12825952 		1