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BDBM50094941

E3L045611
Internal ID: BDB045611
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045611/BDB045611.sdf
Basic Properties
Compound ID
E3L045611
Internal ID
BDB045611
Molecular formula
C15H15BrN2O
Molecular weight
319.202000
Exact mass
318.036775
XLogP
3.1868
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
FASROOIKQQJQSJ-UHFFFAOYSA-N
SMILES
CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O
Aliases
BDBM50094941 (preferred) 7-(4-Bromophenyl)-1-methyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5-one (source_name) BDBM50094941 (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:BDBM50094941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094941 Open - 10.1016/j.bmc.2015.05.005; 10.7270/Q25X2F4D PMID: 26026769; 33822624
PubChem CID76280996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045611/BDB045611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045611/BDB045611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045611/BDB045611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045611/BDB045611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045611/BDB045611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50094941 IC50 2000 nM Low DOI: 10.7270/Q25X2F4D
PMID: 33822624 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50094941 IC50 2000 nM Low DOI: 10.1016/j.bmc.2015.05.005
PMID: 26026769 		1