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BDBM50569339

E3L060863
Internal ID: BDB060863
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060863/BDB060863.sdf
Basic Properties
Compound ID
E3L060863
Internal ID
BDB060863
Molecular formula
C24H26N8O6S4
Molecular weight
650.790000
Exact mass
650.085815
XLogP
2.0980
TPSA
176.3600
HBA / HBD
12 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 115.00000000 nM
2 activity record(s) imported
InChIKey
IPKVJQYEHLQITH-UHFFFAOYSA-N
SMILES
O=S(=O)(c1cccc(-c2nnc(SSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)[nH]3)[nH]2)c1)N1CCOCC1
Aliases
BDBM50569339 (preferred) 4-[3-[3-[[5-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazol-5-yl]phenyl]sulfonylmorpholine (source_name) BDBM50569339 (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:BDBM50569339 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569339 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID164610736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1cccc(-c2nnc(SSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)[nH]3)[nH]2)c1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060863/BDB060863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060863/BDB060863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060863/BDB060863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060863/BDB060863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060863/BDB060863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569339 IC50 115 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569339 IC50 177 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1