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BDBM130106

E3L005564
Internal ID: BDB005564
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005564/BDB005564.sdf
Basic Properties
Compound ID
E3L005564
Internal ID
BDB005564
Molecular formula
C14H16N2O3
Molecular weight
260.293000
Exact mass
260.116092
XLogP
1.2573
TPSA
74.3500
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 1080.00000000 nM
1 activity record(s) imported
InChIKey
QYIXCAWFLXIUNG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2
Aliases
BDBM130106 (preferred) 9-(2-hydroxyethoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130106 (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:BDBM130106 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130106 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005564/BDB005564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005564/BDB005564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005564/BDB005564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005564/BDB005564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005564/BDB005564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130106 IC50 1080 nM Low DOI: 10.7270/Q2SQ8Z3Z 1