< Back to small molecule database

5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole

E3L060848
Internal ID: BDB060848
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060848/BDB060848.sdf
Basic Properties
Compound ID
E3L060848
Internal ID
BDB060848
Molecular formula
C11H11N3S
Molecular weight
217.297000
Exact mass
217.067368
XLogP
2.7498
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
TWQFNUXVXFMLPV-UHFFFAOYSA-N
SMILES
C=CCSc1n[nH]c(-c2ccccc2)n1
Aliases
BDBM50569324 (preferred) 5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (source_name) BDBM50569324 (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:BDBM50569324 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569324 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID2133314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1n[nH]c(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060848/BDB060848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060848/BDB060848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060848/BDB060848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060848/BDB060848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060848/BDB060848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569324 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records