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3-(4-Oxopentanoylamino)benzamide

E3L045459
Internal ID: BDB045459
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045459/BDB045459.sdf
Basic Properties
Compound ID
E3L045459
Internal ID
BDB045459
Molecular formula
C12H14N2O3
Molecular weight
234.255000
Exact mass
234.100442
XLogP
1.0932
TPSA
89.2600
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
IC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
LIBUWWGWCQPXRH-UHFFFAOYSA-N
SMILES
CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1
Aliases
BDBM50079619 (preferred) 3-(4-Oxopentanoylamino)benzamide (source_name) BDBM50079619 (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:BDBM50079619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079619 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID60690891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045459/BDB045459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045459/BDB045459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045459/BDB045459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045459/BDB045459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045459/BDB045459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079619 IC50 1122 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079619 IC50 1100 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1