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BDBM50569317

E3L060841
Internal ID: BDB060841
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060841/BDB060841.sdf
Basic Properties
Compound ID
E3L060841
Internal ID
BDB060841
Molecular formula
C9H7N3O2S
Molecular weight
221.241000
Exact mass
221.025897
XLogP
1.4891
TPSA
60.0300
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
LNWVRVYIDJFBOI-UHFFFAOYSA-N
SMILES
Sc1nnc(-c2ccc3c(c2)OCO3)[nH]1
Aliases
BDBM50569317 (preferred) 5-(2H-1,3-Benzodioxol-5-yl)-1,2-dihydro-3H-1,2,4-triazole-3-thione (source_name) BDBM50569317 (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:BDBM50569317 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569317 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID12654321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Sc1nnc(-c2ccc3c(c2)OCO3)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060841/BDB060841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060841/BDB060841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060841/BDB060841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060841/BDB060841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060841/BDB060841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569317 IC50 1686 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569317 IC50 500 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1