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BDBM50055883

E3L045032
Internal ID: BDB045032
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045032/BDB045032.sdf
Basic Properties
Compound ID
E3L045032
Internal ID
BDB045032
Molecular formula
C20H20N4O3S
Molecular weight
396.472000
Exact mass
396.125611
XLogP
1.8797
TPSA
86.3700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 124.00000000 nM
1 activity record(s) imported
InChIKey
VIQDSQOMTOWQHC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50055883 (preferred) 4-[[4-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one (source_name) BDBM50055883 (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:BDBM50055883 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055883 Open - 10.1016/j.bmcl.2014.07.001 PMID: 25086680
PubChem CID118708492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045032/BDB045032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045032/BDB045032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045032/BDB045032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045032/BDB045032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045032/BDB045032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50055883 IC50 124 nM Moderate DOI: 10.1016/j.bmcl.2014.07.001
PMID: 25086680 		1