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3-Oxiranylbenzamide

E3L052552
Internal ID: BDB052552
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052552/BDB052552.sdf
Basic Properties
Compound ID
E3L052552
Internal ID
BDB052552
Molecular formula
C9H9NO2
Molecular weight
163.176000
Exact mass
163.063329
XLogP
0.8568
TPSA
55.6200
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
LTNKXJKTQJSLMT-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc(C2CO2)c1
Aliases
BDBM50322359 (preferred) 3-Oxiranylbenzamide (source_name) BDBM50322359 (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:BDBM50322359 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322359 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID45084012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc(C2CO2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052552/BDB052552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052552/BDB052552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052552/BDB052552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052552/BDB052552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052552/BDB052552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322359 IC50 1000 nM Moderate DOI: 10.1021/jm100012m
PMID: 20364863 		1