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BDBM50626790

E3L063789
Internal ID: BDB063789
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063789/BDB063789.sdf
Basic Properties
Compound ID
E3L063789
Internal ID
BDB063789
Molecular formula
C19H19N7O5S2
Molecular weight
489.539000
Exact mass
489.088909
XLogP
-0.1756
TPSA
182.2800
HBA / HBD
9 / 6
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
HZSRLSJKFRZNAS-UHFFFAOYSA-N
SMILES
CC1=C(NN)SC(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1C(=O)c1ccccc1
Aliases
BDBM50626790 (preferred) N'-(3-benzoyl-5-hydrazinyl-4-methyl-2H-1,3-thiazol-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonohydrazide (source_name) BDBM50626790 (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:BDBM50626790 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626790 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172453720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(NN)SC(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063789/BDB063789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063789/BDB063789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063789/BDB063789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063789/BDB063789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063789/BDB063789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626790 IC50 2.3 nM Very high DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1