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BDBM595708

E3L029626
Internal ID: BDB029626
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029626/BDB029626.sdf
Basic Properties
Compound ID
E3L029626
Internal ID
BDB029626
Molecular formula
C23H25N7O
Molecular weight
415.501000
Exact mass
415.212058
XLogP
2.5928
TPSA
93.8000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
PZIQPVFNRMBHNG-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(-c5ncc[nH]5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM595708 (preferred) 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (source_name) BDBM595708 (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:BDBM595708 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595708 Open - 10.7270/Q2W95F3D
PubChem CID166021761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(-c5ncc[nH]5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029626/BDB029626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029626/BDB029626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029626/BDB029626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029626/BDB029626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029626/BDB029626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595708 IC50 9 nM Very high DOI: 10.7270/Q2W95F3D 1