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BDBM130095

E3L005553
Internal ID: BDB005553
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005553/BDB005553.sdf
Basic Properties
Compound ID
E3L005553
Internal ID
BDB005553
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
2.0413
TPSA
57.3600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 3850.00000000 nM
1 activity record(s) imported
InChIKey
PRXOOQHIBYMXDR-UHFFFAOYSA-N
SMILES
CN1CCCc2c1c1cc(OC3CCNCC3)ccc1[nH]c2=O
Aliases
BDBM130095 (preferred) 1-Methyl-9-(piperidine-4-yloxy)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-5(6H)-one (source_name) BDBM130095 (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:BDBM130095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130095 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1c1cc(OC3CCNCC3)ccc1[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005553/BDB005553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005553/BDB005553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005553/BDB005553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005553/BDB005553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005553/BDB005553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130095 IC50 3850 nM Low DOI: 10.7270/Q2SQ8Z3Z 1