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BDBM50569316

E3L060840
Internal ID: BDB060840
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060840/BDB060840.sdf
Basic Properties
Compound ID
E3L060840
Internal ID
BDB060840
Molecular formula
C12H14N4O3S2
Molecular weight
326.403000
Exact mass
326.050732
XLogP
0.7813
TPSA
88.1800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 707.00000000 nM
2 activity record(s) imported
InChIKey
OVSJQTLOBDVQBO-UHFFFAOYSA-N
SMILES
O=S(=O)(c1cccc(-c2nnc(S)[nH]2)c1)N1CCOCC1
Aliases
BDBM50569316 (preferred) 5-(3-Morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (source_name) BDBM50569316 (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:BDBM50569316 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569316 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID164621516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1cccc(-c2nnc(S)[nH]2)c1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060840/BDB060840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060840/BDB060840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060840/BDB060840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060840/BDB060840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060840/BDB060840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569316 IC50 707 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569316 IC50 1870 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1