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(E)-N'-(3-carbamoylphenyl)-N-methylbut-2-enediamide

E3L045463
Internal ID: BDB045463
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045463/BDB045463.sdf
Basic Properties
Compound ID
E3L045463
Internal ID
BDB045463
Molecular formula
C12H13N3O3
Molecular weight
247.254000
Exact mass
247.095691
XLogP
0.0262
TPSA
101.2900
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 389.00000000 nM
2 activity record(s) imported
InChIKey
FYQRBLGGKLIYRQ-AATRIKPKSA-N
SMILES
CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1
Aliases
BDBM50079623 (preferred) (E)-N'-(3-carbamoylphenyl)-N-methylbut-2-enediamide (source_name) BDBM50079623 (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:BDBM50079623 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079623 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID118732823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=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/BDB045463/BDB045463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045463/BDB045463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045463/BDB045463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045463/BDB045463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045463/BDB045463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079623 IC50 400 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079623 IC50 389 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1