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BDBM50445853

E3L056512
Internal ID: BDB056512
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056512/BDB056512.sdf
Basic Properties
Compound ID
E3L056512
Internal ID
BDB056512
Molecular formula
C18H18N2O3
Molecular weight
310.353000
Exact mass
310.131742
XLogP
1.7492
TPSA
72.6300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
PLISDQXOMUITEB-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
Aliases
BDBM50445853 (preferred) 2-[2-Oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]benzamide (source_name) BDBM50445853 (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:BDBM50445853 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445853 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID2474690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056512/BDB056512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056512/BDB056512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056512/BDB056512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056512/BDB056512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056512/BDB056512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445853 IC50 43 nM High DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1