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BDBM43494

E3L002287
Internal ID: BDB002287
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002287/BDB002287.sdf
Basic Properties
Compound ID
E3L002287
Internal ID
BDB002287
Molecular formula
C16H13F3N4OS2
Molecular weight
398.435000
Exact mass
398.048288
XLogP
4.0783
TPSA
66.3800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 43180.00000000 nM
1 activity record(s) imported
InChIKey
DHPJRZFBJOWYTH-UHFFFAOYSA-N
SMILES
O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1
Aliases
BDBM43494 (preferred) 2-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (source_name) BDBM43494 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43494 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43494 Open - 10.7270/Q21J984Z
PubChem CID2746661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002287/BDB002287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002287/BDB002287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002287/BDB002287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002287/BDB002287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002287/BDB002287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43494 EC50 43180 nM Low DOI: 10.7270/Q21J984Z 1