< Back to small molecule database

BDBM50094925

E3L045607
Internal ID: BDB045607
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045607/BDB045607.sdf
Basic Properties
Compound ID
E3L045607
Internal ID
BDB045607
Molecular formula
C15H16N2O
Molecular weight
240.306000
Exact mass
240.126263
XLogP
2.4243
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 949.00000000 nM
1 activity record(s) imported
InChIKey
DTMHAFMUJHYVGK-UHFFFAOYSA-N
SMILES
CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O
Aliases
BDBM50094925 (preferred) 1-Methyl-7-Phenyl-2,3,4,6-Tetrahydro-1,6-Naphthyridin-5(1h)-One (source_name) BDBM50094925 (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:BDBM50094925 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094925 Open - 10.1016/j.bmc.2015.05.005 PMID: 26026769
PubChem CID90202994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045607/BDB045607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045607/BDB045607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045607/BDB045607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045607/BDB045607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045607/BDB045607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50094925 IC50 949 nM Moderate DOI: 10.1016/j.bmc.2015.05.005
PMID: 26026769 		1