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BDBM50569342

E3L060866
Internal ID: BDB060866
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060866/BDB060866.sdf
Basic Properties
Compound ID
E3L060866
Internal ID
BDB060866
Molecular formula
C16H10Cl2N6S2
Molecular weight
421.338000
Exact mass
419.978542
XLogP
5.3630
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
XECPKDVLOKQQQZ-UHFFFAOYSA-N
SMILES
Clc1ccc(-c2nnc(SSc3nnc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1
Aliases
BDBM50569342 (preferred) 5-(4-chlorophenyl)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (source_name) BDBM50569342 (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:BDBM50569342 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569342 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID13074629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(-c2nnc(SSc3nnc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060866/BDB060866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060866/BDB060866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060866/BDB060866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060866/BDB060866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060866/BDB060866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569342 IC50 326 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569342 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		1