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BDBM50130593

E3L046302
Internal ID: BDB046302
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046302/BDB046302.sdf
Basic Properties
Compound ID
E3L046302
Internal ID
BDB046302
Molecular formula
C19H20N4O2
Molecular weight
336.395000
Exact mass
336.158626
XLogP
2.5007
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
SCZSIXGKCNCNDL-UHFFFAOYSA-N
SMILES
O=C(CN1CCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
Aliases
BDBM50130593 (preferred) N-(6-Oxo-5,6-dihydro-benzo[c][1,5]naphthyridin-3-yl)-2-piperidin-1-yl-acetamide; hydrochloride (source_name) BDBM50130593 (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:BDBM50130593 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130593 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10970760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046302/BDB046302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046302/BDB046302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046302/BDB046302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046302/BDB046302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046302/BDB046302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130593 IC50 111 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1