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BDBM595745

E3L029660
Internal ID: BDB029660
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029660/BDB029660.sdf
Basic Properties
Compound ID
E3L029660
Internal ID
BDB029660
Molecular formula
C24H25FN6O
Molecular weight
432.503000
Exact mass
432.207388
XLogP
3.3369
TPSA
80.9100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
DAFSUIXYDFHIOT-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(-c5cnc[nH]5)c(F)c4)CC3)cc2[nH]c1=O
Aliases
BDBM595745 (preferred) 3-ethyl-7-[[4-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (source_name) BDBM595745 (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:BDBM595745 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595745 Open - 10.7270/Q2W95F3D
PubChem CID166088883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(-c5cnc[nH]5)c(F)c4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029660/BDB029660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029660/BDB029660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029660/BDB029660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029660/BDB029660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029660/BDB029660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595745 IC50 6 nM Very high DOI: 10.7270/Q2W95F3D 1