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BDBM772367

E3L041281
Internal ID: BDB041281
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041281/BDB041281.sdf
Basic Properties
Compound ID
E3L041281
Internal ID
BDB041281
Molecular formula
C22H23F2N5O3
Molecular weight
443.454000
Exact mass
443.176896
XLogP
2.3425
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
IVIGQJQYBOEHKR-UHFFFAOYSA-N
SMILES
CCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)c(F)c2[nH]c1=O
Aliases
BDBM772367 (preferred) 5-((1-(1-(2-ethyl-5-fluoro-3-oxo-3,4-dihydroquin oxalin-6-yl)ethyl)azetidin-3-yl)oxy)-6-fluoro-N-methylpicolinamide (source_name) BDBM772367 (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:BDBM772367 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772367 Open - 10.7270/Q2T72P7N
PubChem CID177269542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4F)C3)c(F)c2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041281/BDB041281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041281/BDB041281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041281/BDB041281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041281/BDB041281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041281/BDB041281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM772367 IC50 28 nM High DOI: 10.7270/Q2T72P7N 1