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BDBM130151

E3L005607
Internal ID: BDB005607
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005607/BDB005607.sdf
Basic Properties
Compound ID
E3L005607
Internal ID
BDB005607
Molecular formula
C19H25N3O
Molecular weight
311.429000
Exact mass
311.199762
XLogP
2.8964
TPSA
39.3400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
HUXCTKDHVNPVGX-UHFFFAOYSA-N
SMILES
CN1CCCc2c1c1ccc(CN3CCCCC3)cc1[nH]c2=O
Aliases
BDBM130151 (preferred) 1-Methyl-8-(piperidin-1-ylmethyl)-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one (source_name) BDBM130151 (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:BDBM130151 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130151 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1c1ccc(CN3CCCCC3)cc1[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005607/BDB005607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005607/BDB005607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005607/BDB005607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005607/BDB005607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005607/BDB005607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130151 IC50 >4000 nM Low DOI: 10.7270/Q2SQ8Z3Z 1