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BDBM631008

E3L031539
Internal ID: BDB031539
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031539/BDB031539.sdf
Basic Properties
Compound ID
E3L031539
Internal ID
BDB031539
Molecular formula
C21H22FN5O3
Molecular weight
411.437000
Exact mass
411.170668
XLogP
1.7769
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 6.30000000 nM
1 activity record(s) imported
InChIKey
UYWNPKIBXMOYHC-XIKOKIGWSA-N
SMILES
CNC(=O)c1ncc(O[C@H]2CN(Cc3cnc4cc(C)c(=O)[nH]c4c3)[C@@H]2C)cc1F
Aliases
BDBM631008 (preferred) 3-fluoro-N-methyl-5-[(2R,3S)-2-methyl-1-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]azetidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM631008 (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:BDBM631008 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631008 Open - 10.7270/Q241726C
PubChem CID168757326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ncc(O[C@H]2CN(Cc3cnc4cc(C)c(=O)[nH]c4c3)[C@@H]2C)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031539/BDB031539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031539/BDB031539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031539/BDB031539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031539/BDB031539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031539/BDB031539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631008 IC50 6.3 nM Very high DOI: 10.7270/Q241726C 1