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6-Ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one

E3L056177
Internal ID: BDB056177
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056177/BDB056177.sdf
Basic Properties
Compound ID
E3L056177
Internal ID
BDB056177
Molecular formula
C10H11NO2
Molecular weight
177.203000
Exact mass
177.078979
XLogP
1.5799
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
TWYRMESOIJMLJN-UHFFFAOYSA-N
SMILES
CCc1ccc2c(c1)NC(=O)CO2
Aliases
BDBM50438254 (preferred) 6-Ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one (source_name) BDBM50438254 (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:BDBM50438254 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438254 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID50878733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc2c(c1)NC(=O)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056177/BDB056177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056177/BDB056177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056177/BDB056177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056177/BDB056177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056177/BDB056177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438254 Kd 100000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1