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BDBM630985

E3L031535
Internal ID: BDB031535
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031535/BDB031535.sdf
Basic Properties
Compound ID
E3L031535
Internal ID
BDB031535
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
3.0089
TPSA
82.0100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
JLIXTXAKWINIEG-SZNDQCEHSA-N
SMILES
CCc1cc2ncc(CN3C[C@H](Oc4ccc(C#N)cc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM630985 (preferred) 4-[(2R,3S)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxybenzonitrile (source_name) BDBM630985 (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:BDBM630985 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630985 Open - 10.7270/Q241726C
PubChem CID168757350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3C[C@H](Oc4ccc(C#N)cc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031535/BDB031535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031535/BDB031535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031535/BDB031535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031535/BDB031535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031535/BDB031535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630985 IC50 6.2 nM Very high DOI: 10.7270/Q241726C 1