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BDBM595700

E3L029618
Internal ID: BDB029618
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029618/BDB029618.sdf
Basic Properties
Compound ID
E3L029618
Internal ID
BDB029618
Molecular formula
C23H26FN5O2
Molecular weight
423.492000
Exact mass
423.207053
XLogP
2.3064
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
DSFJTJDYRLFLRG-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)c(F)c4)CC3)cc2[nH]c1=O
Aliases
BDBM595700 (preferred) 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-methylbenzamide (source_name) BDBM595700 (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:BDBM595700 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595700 Open - 10.7270/Q2W95F3D
PubChem CID166021889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)c(F)c4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029618/BDB029618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029618/BDB029618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029618/BDB029618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029618/BDB029618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029618/BDB029618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595700 IC50 13 nM High DOI: 10.7270/Q2W95F3D 1