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BDBM772358

E3L041272
Internal ID: BDB041272
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041272/BDB041272.sdf
Basic Properties
Compound ID
E3L041272
Internal ID
BDB041272
Molecular formula
C22H24FN5O3
Molecular weight
425.464000
Exact mass
425.186318
XLogP
2.2034
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
YJBHZZJZTYUYSR-GFCCVEGCSA-N
SMILES
CCc1cc2ncc([C@@H](C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)cc2[nH]c1=O
Aliases
BDBM772358 (preferred) 5-[1-[(1R)-1-(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)ethyl]azetidin-3-yl]oxy-6-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM772358 (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:BDBM772358 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772358 Open - 10.7270/Q2T72P7N
PubChem CID177858810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc([C@@H](C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041272/BDB041272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041272/BDB041272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041272/BDB041272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041272/BDB041272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041272/BDB041272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM772358 IC50 4.3 nM Very high DOI: 10.7270/Q2T72P7N 1