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3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)benzamide

E3L045466
Internal ID: BDB045466
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045466/BDB045466.sdf
Basic Properties
Compound ID
E3L045466
Internal ID
BDB045466
Molecular formula
C13H12N2O3
Molecular weight
244.250000
Exact mass
244.084792
XLogP
0.9951
TPSA
80.4700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 10471.00000000 nM
2 activity record(s) imported
InChIKey
DWVKVUXOQWIDLK-UHFFFAOYSA-N
SMILES
CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O
Aliases
BDBM50079626 (preferred) 3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)benzamide (source_name) BDBM50079626 (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:BDBM50079626 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079626 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID118732821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045466/BDB045466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045466/BDB045466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045466/BDB045466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045466/BDB045466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045466/BDB045466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079626 IC50 10471 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079626 IC50 10500 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1