< Back to small molecule database

BDBM130087

E3L005545
Internal ID: BDB005545
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005545/BDB005545.sdf
Basic Properties
Compound ID
E3L005545
Internal ID
BDB005545
Molecular formula
C13H14N2O2
Molecular weight
230.267000
Exact mass
230.105528
XLogP
1.8948
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
XXFQGGDXBNNVSL-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
Aliases
BDBM130087 (preferred) 9-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130087 (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:BDBM130087 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130087 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(=O)c3c(c2c1)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005545/BDB005545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005545/BDB005545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005545/BDB005545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005545/BDB005545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005545/BDB005545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130087 IC50 500 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1