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8-(dimethylamino)-6H-benzo[h][1,6]naphthyridin-5-one

E3L005577
Internal ID: BDB005577
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005577/BDB005577.sdf
Basic Properties
Compound ID
E3L005577
Internal ID
BDB005577
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
2.1423
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
ZOQUZXMMXHAPIU-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2c(c1)[nH]c(=O)c1cccnc12
Aliases
BDBM130119 (preferred) 8-(dimethylamino)-6H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130119 (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:BDBM130119 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130119 Open - 10.7270/Q2SQ8Z3Z
PubChem CID86767069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2c(c1)[nH]c(=O)c1cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005577/BDB005577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005577/BDB005577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005577/BDB005577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005577/BDB005577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005577/BDB005577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130119 IC50 >4000 nM Low DOI: 10.7270/Q2SQ8Z3Z 1