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BDBM50079630

E3L045470
Internal ID: BDB045470
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045470/BDB045470.sdf
Basic Properties
Compound ID
E3L045470
Internal ID
BDB045470
Molecular formula
C12H12N2O4
Molecular weight
248.238000
Exact mass
248.079707
XLogP
0.6732
TPSA
109.4900
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
IZYWDHWSSJLIAL-PLNGDYQASA-N
SMILES
Cc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O
Aliases
BDBM50079630 (preferred) (Z)-4-(5-carbamoyl-2-methylanilino)-4-oxobut-2-enoic acid (source_name) BDBM50079630 (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:BDBM50079630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079630 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID118732815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(N)=O)cc1NC(=O)/C=C\C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045470/BDB045470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045470/BDB045470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045470/BDB045470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045470/BDB045470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045470/BDB045470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079630 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1