< Back to small molecule database

BDBM50055884

E3L045033
Internal ID: BDB045033
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045033/BDB045033.sdf
Basic Properties
Compound ID
E3L045033
Internal ID
BDB045033
Molecular formula
C21H22N4O3S
Molecular weight
410.499000
Exact mass
410.141262
XLogP
2.2698
TPSA
86.3700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
OMMKYFCLDGFEKI-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50055884 (preferred) 4-[[4-(4-propanoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one (source_name) BDBM50055884 (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:BDBM50055884 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055884 Open - 10.1016/j.bmcl.2014.07.001 PMID: 25086680
PubChem CID118708493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=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/BDB045033/BDB045033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045033/BDB045033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045033/BDB045033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045033/BDB045033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045033/BDB045033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50055884 IC50 79 nM High DOI: 10.1016/j.bmcl.2014.07.001
PMID: 25086680 		1