< Back to small molecule database

BDBM50242658

E3L049543
Internal ID: BDB049543
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049543/BDB049543.sdf
Basic Properties
Compound ID
E3L049543
Internal ID
BDB049543
Molecular formula
C22H23N3O3
Molecular weight
377.444000
Exact mass
377.173942
XLogP
2.6864
TPSA
92.5000
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1549.00000000 nM
2 activity record(s) imported
InChIKey
DUVLGZHVLHPLOD-QXMHVHEDSA-N
SMILES
NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(c3ccccc3)C2)c1
Aliases
BDBM50242658 (preferred) 3-[[(Z)-4-oxo-4-(3-phenylpiperidin-1-yl)but-2-enoyl]amino]benzamide (source_name) BDBM50242658 (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:BDBM50242658 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242658 Open - 10.1016/j.bmcl.2017.04.089 PMID: 28495083
PubChem CID137646367 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)N2CCCC(c3ccccc3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049543/BDB049543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049543/BDB049543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049543/BDB049543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049543/BDB049543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049543/BDB049543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50242658 IC50 1600 nM Low DOI: 10.1016/j.bmcl.2017.04.089
PMID: 28495083 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50242658 IC50 1549 nM Low DOI: 10.1016/j.bmcl.2017.04.089
PMID: 28495083 		1