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5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

E3L060838
Internal ID: BDB060838
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060838/BDB060838.sdf
Basic Properties
Compound ID
E3L060838
Internal ID
BDB060838
Molecular formula
C9H9N3OS
Molecular weight
207.258000
Exact mass
207.046633
XLogP
1.7690
TPSA
50.8000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
RTTMZCCBDAJGRW-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nnc(S)[nH]2)c1
Aliases
BDBM50569314 (preferred) 5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol (source_name) BDBM50569314 (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:BDBM50569314 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569314 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID12190356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nnc(S)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060838/BDB060838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060838/BDB060838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060838/BDB060838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060838/BDB060838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060838/BDB060838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569314 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records