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(Z)-N-(3-carbamoylphenyl)-N',N'-diethylbut-2-enediamide

E3L045461
Internal ID: BDB045461
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045461/BDB045461.sdf
Basic Properties
Compound ID
E3L045461
Internal ID
BDB045461
Molecular formula
C15H19N3O3
Molecular weight
289.335000
Exact mass
289.142641
XLogP
1.1486
TPSA
92.5000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 1
Activity summary
IC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
GXRXZUZPHAEMRS-HJWRWDBZSA-N
SMILES
CCN(CC)C(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
Aliases
BDBM50079621 (preferred) (Z)-N-(3-carbamoylphenyl)-N',N'-diethylbut-2-enediamide (source_name) BDBM50079621 (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:BDBM50079621 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079621 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID118732825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045461/BDB045461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045461/BDB045461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045461/BDB045461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045461/BDB045461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045461/BDB045461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079621 IC50 800 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079621 IC50 851 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1