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BDBM595719

E3L029635
Internal ID: BDB029635
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029635/BDB029635.sdf
Basic Properties
Compound ID
E3L029635
Internal ID
BDB029635
Molecular formula
C23H24N6O2
Molecular weight
416.485000
Exact mass
416.196074
XLogP
1.7850
TPSA
105.1200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.40000000 nM
1 activity record(s) imported
InChIKey
RCDCWJNGVOQTNB-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CC2)c(C#N)c1
Aliases
BDBM595719 (preferred) 3-cyano-N-methyl-4-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM595719 (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:BDBM595719 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595719 Open - 10.7270/Q2W95F3D
PubChem CID166089010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CC2)c(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029635/BDB029635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029635/BDB029635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029635/BDB029635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029635/BDB029635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029635/BDB029635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595719 IC50 6.4 nM Very high DOI: 10.7270/Q2W95F3D 1