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BDBM50130589

E3L046298
Internal ID: BDB046298
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046298/BDB046298.sdf
Basic Properties
Compound ID
E3L046298
Internal ID
BDB046298
Molecular formula
C18H22N4O
Molecular weight
310.401000
Exact mass
310.179361
XLogP
2.8300
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 173.00000000 nM
1 activity record(s) imported
InChIKey
JHVKDQAXWUMOCB-UHFFFAOYSA-N
SMILES
CCN(CC)CCNc1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130589 (preferred) 2-(2-Diethylamino-ethylamino)-5H-benzo[c][1,5]naphthyridin-6-one (source_name) BDBM50130589 (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:BDBM50130589 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130589 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID11781868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCNc1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046298/BDB046298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046298/BDB046298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046298/BDB046298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046298/BDB046298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046298/BDB046298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130589 IC50 173 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1