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BDBM130088

E3L005546
Internal ID: BDB005546
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005546/BDB005546.sdf
Basic Properties
Compound ID
E3L005546
Internal ID
BDB005546
Molecular formula
C16H20N2O2
Molecular weight
272.348000
Exact mass
272.152478
XLogP
2.6993
TPSA
45.3300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
ZRJVGESWICDHPM-UHFFFAOYSA-N
SMILES
CCCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O
Aliases
BDBM130088 (preferred) 9-Methoxy-1-propyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one (source_name) BDBM130088 (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:BDBM130088 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130088 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCCc2c1c1cc(OC)ccc1[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005546/BDB005546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005546/BDB005546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005546/BDB005546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005546/BDB005546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005546/BDB005546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130088 IC50 >4000 nM Low DOI: 10.7270/Q2SQ8Z3Z 1