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BDBM50626791

E3L063790
Internal ID: BDB063790
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063790/BDB063790.sdf
Basic Properties
Compound ID
E3L063790
Internal ID
BDB063790
Molecular formula
C19H17N5O5S2
Molecular weight
459.509000
Exact mass
459.067111
XLogP
1.0334
TPSA
144.2300
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.40000000 nM
1 activity record(s) imported
InChIKey
CTQCMWMDGCNKCW-UHFFFAOYSA-N
SMILES
CC1=CSC(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N1C(=O)c1ccccc1
Aliases
BDBM50626791 (preferred) N'-(3-benzoyl-4-methyl-2H-1,3-thiazol-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonohydrazide (source_name) BDBM50626791 (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:BDBM50626791 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626791 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172466116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=CSC(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/BDB063790/BDB063790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063790/BDB063790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063790/BDB063790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063790/BDB063790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063790/BDB063790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626791 IC50 6.4 nM Very high DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1