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BDBM772337

E3L041253
Internal ID: BDB041253
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041253/BDB041253.sdf
Basic Properties
Compound ID
E3L041253
Internal ID
BDB041253
Molecular formula
C21H22IN5O3
Molecular weight
519.343000
Exact mass
519.076738
XLogP
2.1079
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
UQGWSFJNWABVFI-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC(Oc4cnc(C(=O)NC)c(I)c4)C3)cc2[nH]c1=O
Aliases
BDBM772337 (preferred) 5-((1-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl) azetidin-3-yl)oxy)-3-fluoro-N-methylpicolinamide (source_name) BDBM772337 (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:BDBM772337 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772337 Open - 10.7270/Q2T72P7N
PubChem CID177858809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC(Oc4cnc(C(=O)NC)c(I)c4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041253/BDB041253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041253/BDB041253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041253/BDB041253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041253/BDB041253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041253/BDB041253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM772337 IC50 7.7 nM Very high DOI: 10.7270/Q2T72P7N 1