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BDBM50079622

E3L045462
Internal ID: BDB045462
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045462/BDB045462.sdf
Basic Properties
Compound ID
E3L045462
Internal ID
BDB045462
Molecular formula
C15H17N3O3
Molecular weight
287.319000
Exact mass
287.126991
XLogP
0.9026
TPSA
92.5000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 589.00000000 nM
2 activity record(s) imported
InChIKey
DDKHNAWVXVRNGN-SREVYHEPSA-N
SMILES
NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1
Aliases
BDBM50079622 (preferred) 3-[[(Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoyl]amino]benzamide (source_name) BDBM50079622 (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:BDBM50079622 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079622 Open - 10.1016/j.ejmech.2015.03.067 PMID: 25847771
PubChem CID118732824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045462/BDB045462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045462/BDB045462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045462/BDB045462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045462/BDB045462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045462/BDB045462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079622 IC50 589 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50079622 IC50 600 nM Moderate DOI: 10.1016/j.ejmech.2015.03.067
PMID: 25847771 		1