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BDBM50569327

E3L060851
Internal ID: BDB060851
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB060851/BDB060851.sdf
Basic Properties
Compound ID
E3L060851
Internal ID
BDB060851
Molecular formula
C16H13N3OS
Molecular weight
295.367000
Exact mass
295.077933
XLogP
3.4467
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
DLNCASBDPGAELF-UHFFFAOYSA-N
SMILES
O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
Aliases
BDBM50569327 (preferred) 1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (source_name) BDBM50569327 (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:BDBM50569327 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569327 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID570287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060851/BDB060851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060851/BDB060851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060851/BDB060851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060851/BDB060851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060851/BDB060851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50569327 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records