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BDBM50165491

E3L047177
Internal ID: BDB047177
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047177/BDB047177.sdf
Basic Properties
Compound ID
E3L047177
Internal ID
BDB047177
Molecular formula
C17H17N3O3S
Molecular weight
343.408000
Exact mass
343.099062
XLogP
2.2755
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
WCPWGYRDASAKSH-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50165491 (preferred) Ethanesulfonic acid [3-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-amide (source_name) BDBM50165491 (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:BDBM50165491 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165491 Open - 10.1016/j.bmcl.2005.03.026 PMID: 15837300
PubChem CID44402244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047177/BDB047177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047177/BDB047177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047177/BDB047177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047177/BDB047177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047177/BDB047177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165491 IC50 290 nM Moderate DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1