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BDBM50626789

E3L063788
Internal ID: BDB063788
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063788/BDB063788.sdf
Basic Properties
Compound ID
E3L063788
Internal ID
BDB063788
Molecular formula
C13H12N4O4S
Molecular weight
320.330000
Exact mass
320.057926
XLogP
0.2667
TPSA
117.6800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 3.10000000 nM
3 activity record(s) imported
InChIKey
DQIOQHHMRDIBKU-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
Aliases
BDBM50626789 (preferred) 6-(3,5-Dimethylpyrazol-1-yl)sulfonyl-1,4-dihydroquinoxaline-2,3-dione (source_name) BDBM50626789 (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:BDBM50626789 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626789 Open - 10.1016/j.ejmech.2023.115300; 10.7270/Q2QC086X PMID: 36989813; 38838546
PubChem CID172471441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063788/BDB063788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063788/BDB063788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063788/BDB063788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063788/BDB063788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063788/BDB063788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626789 IC50 3.1 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626789 IC50 4.4 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626789 IC50 3.1 nM Very high DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1