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BDBM631043

E3L031553
Internal ID: BDB031553
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031553/BDB031553.sdf
Basic Properties
Compound ID
E3L031553
Internal ID
BDB031553
Molecular formula
C21H21F2N5O3
Molecular weight
429.427000
Exact mass
429.161246
XLogP
2.2670
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
KLMORKVYYNNTAG-ZMZPIMSZSA-N
SMILES
CNC(=O)c1ccc(O[C@H]2CN(Cc3cnc4cc(C(F)F)c(=O)[nH]c4c3)[C@@H]2C)cn1
Aliases
BDBM631043 (preferred) 5-[(2R,3S)-1-[[7-(difluoromethyl)-6-oxo-5H-1,5-naphthyridin-3-yl]methyl]-2-methylazetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM631043 (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:BDBM631043 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631043 Open - 10.7270/Q241726C
PubChem CID168757297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(O[C@H]2CN(Cc3cnc4cc(C(F)F)c(=O)[nH]c4c3)[C@@H]2C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031553/BDB031553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031553/BDB031553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031553/BDB031553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031553/BDB031553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031553/BDB031553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631043 IC50 4.1 nM Very high DOI: 10.7270/Q241726C 1