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BDBM50602042

E3L062476
Internal ID: BDB062476
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062476/BDB062476.sdf
Basic Properties
Compound ID
E3L062476
Internal ID
BDB062476
Molecular formula
C23H26N6O2
Molecular weight
418.501000
Exact mass
418.211724
XLogP
1.7032
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 2500.00000000 nM
2 activity record(s) imported
InChIKey
MOBQHNSKEVVFJN-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC4CC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
Aliases
BDBM50602042 (preferred) 5-[3-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM50602042 (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:BDBM50602042 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602042 Open - 10.7270/Q2V41095 PMID: 36343904
PubChem CID168177342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC4CC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062476/BDB062476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062476/BDB062476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062476/BDB062476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062476/BDB062476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062476/BDB062476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50602042 IC50 >2500 nM Low DOI: 10.7270/Q2V41095
PMID: 36343904 		2 source records