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BDBM50094927

E3L045609
Internal ID: BDB045609
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045609/BDB045609.sdf
Basic Properties
Compound ID
E3L045609
Internal ID
BDB045609
Molecular formula
C16H15F3N2O
Molecular weight
308.303000
Exact mass
308.113648
XLogP
3.4431
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
QDFBKHZKWYRNJE-UHFFFAOYSA-N
SMILES
CN1CCCc2c1cc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
Aliases
BDBM50094927 (preferred) 7-[4-(Trifluoromethyl)phenyl]-1-methyl-1,2,3,4-tetrahydro-1,6-naphthyridine-5(6H)-one (source_name) BDBM50094927 (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:BDBM50094927 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094927 Open - 10.1016/j.bmc.2015.05.005 PMID: 26026769
PubChem CID76280992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1cc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045609/BDB045609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045609/BDB045609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045609/BDB045609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045609/BDB045609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045609/BDB045609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50094927 IC50 4800 nM Low DOI: 10.1016/j.bmc.2015.05.005
PMID: 26026769 		1