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BDBM50602044

E3L062478
Internal ID: BDB062478
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062478/BDB062478.sdf
Basic Properties
Compound ID
E3L062478
Internal ID
BDB062478
Molecular formula
C25H30N6O2
Molecular weight
446.555000
Exact mass
446.243024
XLogP
2.3425
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
RFJVUEIXGZRLJU-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC4(CCN(c5ccc(C(=O)NC)nc5)CC4)C3)cc2[nH]c1=O
Aliases
BDBM50602044 (preferred) 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM50602044 (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:BDBM50602044 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602044 Open - 10.7270/Q2V41095 PMID: 36343904
PubChem CID166065636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC4(CCN(c5ccc(C(=O)NC)nc5)CC4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062478/BDB062478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062478/BDB062478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062478/BDB062478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062478/BDB062478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062478/BDB062478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50602044 IC50 158 nM Moderate DOI: 10.7270/Q2V41095
PMID: 36343904 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50602044 IC50 12 nM High DOI: 10.7270/Q2V41095
PMID: 36343904 		1