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BDBM50569340

E3L060864
Internal ID: BDB060864
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060864/BDB060864.sdf
Basic Properties
Compound ID
E3L060864
Internal ID
BDB060864
Molecular formula
C18H12N6O4S2
Molecular weight
440.466000
Exact mass
440.036145
XLogP
3.5136
TPSA
120.0600
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 86.00000000 nM
2 activity record(s) imported
InChIKey
JWIMVPADWPYPEK-UHFFFAOYSA-N
SMILES
c1cc2c(cc1-c1nnc(SSc3nnc(-c4ccc5c(c4)OCO5)[nH]3)[nH]1)OCO2
Aliases
BDBM50569340 (preferred) 5-(1,3-benzodioxol-5-yl)-3-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (source_name) BDBM50569340 (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:BDBM50569340 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569340 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID12890257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c(cc1-c1nnc(SSc3nnc(-c4ccc5c(c4)OCO5)[nH]3)[nH]1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060864/BDB060864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060864/BDB060864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060864/BDB060864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060864/BDB060864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060864/BDB060864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569340 IC50 189 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569340 IC50 86 nM High DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1