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2,6-Dithiouric acid

E3L003437
Internal ID: BDB003437
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003437/BDB003437.sdf
Basic Properties
Compound ID
E3L003437
Internal ID
BDB003437
Molecular formula
C5H4N4OS2
Molecular weight
200.248000
Exact mass
199.982653
XLogP
0.9714
TPSA
80.2300
HBA / HBD
3 / 4
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
SOQYJXVHBQVRDB-UHFFFAOYSA-N
SMILES
O=c1[nH]c2[nH]c(=S)[nH]c(=S)c2[nH]1
Aliases
BDBM72621 (preferred) 2,6-Dithiouric acid (source_name) BDBM72621 (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:BDBM72621 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72621 Open - 10.7270/Q2R78M1S
PubChem CID3246111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2[nH]c(=S)[nH]c(=S)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003437/BDB003437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003437/BDB003437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003437/BDB003437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003437/BDB003437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003437/BDB003437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72621 IC50 100 nM High DOI: 10.7270/Q2R78M1S 1