< Back to small molecule database

5-Phenyl-3-prop-2-ynylthio-1H-1,2,4-triazole

E3L060847
Internal ID: BDB060847
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060847/BDB060847.sdf
Basic Properties
Compound ID
E3L060847
Internal ID
BDB060847
Molecular formula
C11H9N3S
Molecular weight
215.281000
Exact mass
215.051718
XLogP
2.1970
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
BOAHUXKIPLRPJN-UHFFFAOYSA-N
SMILES
C#CCSc1nnc(-c2ccccc2)[nH]1
Aliases
BDBM50569323 (preferred) 5-Phenyl-3-prop-2-ynylthio-1H-1,2,4-triazole (source_name) BDBM50569323 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50569323 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569323 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID2726127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCSc1nnc(-c2ccccc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060847/BDB060847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060847/BDB060847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060847/BDB060847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060847/BDB060847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060847/BDB060847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569323 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records