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BDBM50445837

E3L056496
Internal ID: BDB056496
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056496/BDB056496.sdf
Basic Properties
Compound ID
E3L056496
Internal ID
BDB056496
Molecular formula
C22H23N3O2
Molecular weight
361.445000
Exact mass
361.179027
XLogP
3.2218
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1860.00000000 nM
1 activity record(s) imported
InChIKey
ABDLYDVXTNTMEZ-UHFFFAOYSA-N
SMILES
CC(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc2c(c1)CCCC2
Aliases
BDBM50445837 (preferred) 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (source_name) BDBM50445837 (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:BDBM50445837 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445837 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID17465122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc2c(c1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056496/BDB056496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056496/BDB056496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056496/BDB056496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056496/BDB056496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056496/BDB056496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445837 IC50 1860 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1