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BDBM50569335

E3L060859
Internal ID: BDB060859
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060859/BDB060859.sdf
Basic Properties
Compound ID
E3L060859
Internal ID
BDB060859
Molecular formula
C16H12N6O2S2
Molecular weight
384.446000
Exact mass
384.046316
XLogP
3.4674
TPSA
123.6000
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 108.00000000 nM
2 activity record(s) imported
InChIKey
FGAZZGALXLSIPA-UHFFFAOYSA-N
SMILES
Oc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3O)[nH]2)[nH]1
Aliases
BDBM50569335 (preferred) 2-[3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazol-5-yl]phenol (source_name) BDBM50569335 (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:BDBM50569335 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569335 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID164627196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3O)[nH]2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060859/BDB060859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060859/BDB060859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060859/BDB060859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060859/BDB060859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060859/BDB060859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569335 IC50 268 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569335 IC50 108 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1