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BDBM50249336

E3L049852
Internal ID: BDB049852
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049852/BDB049852.sdf
Basic Properties
Compound ID
E3L049852
Internal ID
BDB049852
Molecular formula
C12H8N2O2S
Molecular weight
244.275000
Exact mass
244.030648
XLogP
2.4918
TPSA
61.9600
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YRPCEGFPKMQCHL-YHYXMXQVSA-N
SMILES
O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
Aliases
BDBM50249336 (preferred) BDBM50249336 (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:BDBM50249336 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249336 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049852/BDB049852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049852/BDB049852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049852/BDB049852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049852/BDB049852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049852/BDB049852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249336 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1