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BDBM50055886

E3L045035
Internal ID: BDB045035
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045035/BDB045035.sdf
Basic Properties
Compound ID
E3L045035
Internal ID
BDB045035
Molecular formula
C26H21N5O3S
Molecular weight
483.553000
Exact mass
483.136511
XLogP
3.0453
TPSA
110.1600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
SMLIDOKPBKLGMF-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
Aliases
BDBM50055886 (preferred) 4-[4-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]thiophene-3-carbonyl]piperazine-1-carbonyl]benzonitrile (source_name) BDBM50055886 (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:BDBM50055886 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055886 Open - 10.1016/j.bmcl.2014.07.001 PMID: 25086680
PubChem CID118708499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045035/BDB045035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045035/BDB045035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045035/BDB045035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045035/BDB045035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045035/BDB045035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50055886 IC50 86 nM High DOI: 10.1016/j.bmcl.2014.07.001
PMID: 25086680 		1