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BDBM50626788

E3L063787
Internal ID: BDB063787
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063787/BDB063787.sdf
Basic Properties
Compound ID
E3L063787
Internal ID
BDB063787
Molecular formula
C12H10N4O5S
Molecular weight
322.302000
Exact mass
322.037190
XLogP
-0.3361
TPSA
137.9100
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8.70000000 nM
1 activity record(s) imported
InChIKey
PKNBCAOALXLUQK-UHFFFAOYSA-N
SMILES
Cc1cc(O)nn1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Aliases
BDBM50626788 (preferred) 6-[(3-methyl-5-oxo-1H-pyrazol-2-yl)sulfonyl]-1,4-dihydroquinoxaline-2,3-dione (source_name) BDBM50626788 (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:BDBM50626788 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626788 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172466835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)nn1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063787/BDB063787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063787/BDB063787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063787/BDB063787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063787/BDB063787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063787/BDB063787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626788 IC50 8.7 nM Very high DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1