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1,3,4,5-tetrahydrobenzo[c]-1,7-naphthyridin-6(2H)-one

E3L046332
Internal ID: BDB046332
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046332/BDB046332.sdf
Basic Properties
Compound ID
E3L046332
Internal ID
BDB046332
Molecular formula
C12H12N2O
Molecular weight
200.241000
Exact mass
200.094963
XLogP
1.1738
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
NOQXGQSLLKVCDL-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)CCNC2
Aliases
BDBM50131003 (preferred) 1,3,4,5-tetrahydrobenzo[c]-1,7-naphthyridin-6(2H)-one (source_name) BDBM50131003 (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:BDBM50131003 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131003 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID9973761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)CCNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046332/BDB046332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046332/BDB046332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046332/BDB046332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046332/BDB046332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046332/BDB046332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131003 IC50 30 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1