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BDBM50174230

E3L047463
Internal ID: BDB047463
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB047463/BDB047463.sdf
Basic Properties
Compound ID
E3L047463
Internal ID
BDB047463
Molecular formula
C16H14N4OS
Molecular weight
310.382000
Exact mass
310.088832
XLogP
3.2025
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
QIXAJGKXBNMVDN-UHFFFAOYSA-N
SMILES
O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1
Aliases
BDBM50174230 (preferred) N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide (source_name) BDBM50174230 (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:BDBM50174230 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50174230 Open - 10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem CID684474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047463/BDB047463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047463/BDB047463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047463/BDB047463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047463/BDB047463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047463/BDB047463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50174230 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113326
PMID: 33756127 		2 source records