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BDBM130102

E3L005560
Internal ID: BDB005560
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005560/BDB005560.sdf
Basic Properties
Compound ID
E3L005560
Internal ID
BDB005560
Molecular formula
C14H16N2O2
Molecular weight
244.294000
Exact mass
244.121178
XLogP
2.2849
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1540.00000000 nM
1 activity record(s) imported
InChIKey
KBTGZHKNGKUQBB-UHFFFAOYSA-N
SMILES
CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3
Aliases
BDBM130102 (preferred) 9-ethoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130102 (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:BDBM130102 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130102 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58425013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005560/BDB005560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005560/BDB005560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005560/BDB005560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005560/BDB005560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005560/BDB005560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130102 IC50 1540 nM Low DOI: 10.7270/Q2SQ8Z3Z 1