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2-methyl-2H-1,4-benzoxazin-3(4H)-one

E3L056180
Internal ID: BDB056180
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056180/BDB056180.sdf
Basic Properties
Compound ID
E3L056180
Internal ID
BDB056180
Molecular formula
C9H9NO2
Molecular weight
163.176000
Exact mass
163.063329
XLogP
1.4060
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
PILVMCZSXIINLV-UHFFFAOYSA-N
SMILES
CC1Oc2ccccc2NC1=O
Aliases
BDBM50438257 (preferred) 2-methyl-2H-1,4-benzoxazin-3(4H)-one (source_name) BDBM50438257 (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:BDBM50438257 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438257 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID301730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Oc2ccccc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056180/BDB056180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056180/BDB056180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056180/BDB056180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056180/BDB056180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056180/BDB056180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438257 Kd 32000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1