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3-(benzylsulfanyl)-5-phenyl-4H-1,2,4-triazole

E3L060849
Internal ID: BDB060849
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060849/BDB060849.sdf
Basic Properties
Compound ID
E3L060849
Internal ID
BDB060849
Molecular formula
C15H13N3S
Molecular weight
267.357000
Exact mass
267.083018
XLogP
3.7640
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
CBPCFMMAXNCEHC-UHFFFAOYSA-N
SMILES
c1ccc(CSc2nnc(-c3ccccc3)[nH]2)cc1
Aliases
BDBM50569325 (preferred) 3-(benzylsulfanyl)-5-phenyl-4H-1,2,4-triazole (source_name) BDBM50569325 (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:BDBM50569325 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569325 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID748122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CSc2nnc(-c3ccccc3)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060849/BDB060849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060849/BDB060849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060849/BDB060849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060849/BDB060849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060849/BDB060849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569325 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records