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BDBM50130577

E3L046286
Internal ID: BDB046286
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046286/BDB046286.sdf
Basic Properties
Compound ID
E3L046286
Internal ID
BDB046286
Molecular formula
C16H16N4O2
Molecular weight
296.330000
Exact mass
296.127326
XLogP
1.5764
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
SWCXAPOVHZLMII-UHFFFAOYSA-N
SMILES
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130577 (preferred) 2-Dimethylamino-N-(6-oxo-5,6-dihydro-benzo[c][1,5]naphthyridin-2-yl)-acetamide; hydrochloride (source_name) BDBM50130577 (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:BDBM50130577 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130577 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10936513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046286/BDB046286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046286/BDB046286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046286/BDB046286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046286/BDB046286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046286/BDB046286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130577 IC50 98 nM High DOI: 10.1021/jm030109s
PMID: 12825952 		1