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BDBM50055885

E3L045034
Internal ID: BDB045034
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045034/BDB045034.sdf
Basic Properties
Compound ID
E3L045034
Internal ID
BDB045034
Molecular formula
C27H26N4O4S
Molecular weight
502.596000
Exact mass
502.167476
XLogP
3.1111
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
WSEVDHVPJRNHPT-UHFFFAOYSA-N
SMILES
COc1ccc(CC(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
Aliases
BDBM50055885 (preferred) 4-[[4-[4-[2-(4-methoxyphenyl)acetyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (source_name) BDBM50055885 (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:BDBM50055885 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055885 Open - 10.1016/j.bmcl.2014.07.001 PMID: 25086680
PubChem CID118708495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(=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/BDB045034/BDB045034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045034/BDB045034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045034/BDB045034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045034/BDB045034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045034/BDB045034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50055885 IC50 95 nM High DOI: 10.1016/j.bmcl.2014.07.001
PMID: 25086680 		1