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BDBM50055889

E3L045038
Internal ID: BDB045038
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045038/BDB045038.sdf
Basic Properties
Compound ID
E3L045038
Internal ID
BDB045038
Molecular formula
C23H20N4O3S2
Molecular weight
464.572000
Exact mass
464.097683
XLogP
3.2351
TPSA
86.3700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
QLYSARPMVZIZST-UHFFFAOYSA-N
SMILES
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2cccs2)CC1
Aliases
BDBM50055889 (preferred) 4-[[4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (source_name) BDBM50055889 (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:BDBM50055889 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055889 Open - 10.1016/j.bmcl.2014.07.001 PMID: 25086680
PubChem CID118708506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045038/BDB045038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045038/BDB045038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045038/BDB045038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045038/BDB045038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045038/BDB045038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50055889 IC50 11 nM High DOI: 10.1016/j.bmcl.2014.07.001
PMID: 25086680 		1