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BDBM50445838

E3L056497
Internal ID: BDB056497
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056497/BDB056497.sdf
Basic Properties
Compound ID
E3L056497
Internal ID
BDB056497
Molecular formula
C19H20N4O4S
Molecular weight
400.460000
Exact mass
400.120526
XLogP
1.7910
TPSA
121.0200
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
GEPLHYQNKBDVLN-UHFFFAOYSA-N
SMILES
CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
Aliases
BDBM50445838 (preferred) 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{4-[(propan-2-yl)sulfamoyl]phenyl}acetamide (source_name) BDBM50445838 (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:BDBM50445838 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445838 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID4849074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056497/BDB056497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056497/BDB056497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056497/BDB056497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056497/BDB056497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056497/BDB056497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445838 IC50 690 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1