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BDBM772349

E3L041263
Internal ID: BDB041263
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041263/BDB041263.sdf
Basic Properties
Compound ID
E3L041263
Internal ID
BDB041263
Molecular formula
C22H25N5O3
Molecular weight
407.474000
Exact mass
407.195740
XLogP
2.0643
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
VFZVJVNBWXGYPP-UHFFFAOYSA-N
SMILES
CCc1nc2ccc(C(C)N3CC(Oc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
Aliases
BDBM772349 (preferred) 5-((1-(1-(2-ethyl-3-oxo-3,4-dihydroquinoxalin-6-yl) ethyl)azetidin-3-yl) oxy)-N-methylpicolinamide (source_name) BDBM772349 (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:BDBM772349 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772349 Open - 10.7270/Q2T72P7N
PubChem CID177755352 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)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041263/BDB041263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041263/BDB041263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041263/BDB041263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041263/BDB041263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041263/BDB041263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM772349 IC50 15 nM High DOI: 10.7270/Q2T72P7N 1