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BDBM43375

E3L002168
Internal ID: BDB002168
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002168/BDB002168.sdf
Basic Properties
Compound ID
E3L002168
Internal ID
BDB002168
Molecular formula
C15H10F3NO3S
Molecular weight
341.310000
Exact mass
341.033349
XLogP
3.9792
TPSA
59.3200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 840.00000000 nM
3 activity record(s) imported
InChIKey
XYSDWCDTJKHDGV-GXDHUFHOSA-N
SMILES
CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1
Aliases
BDBM43375 (preferred) ethyl (2E)-2-(1-cyano-2,2,2-trifluoroethylidene)-5-phenyl-1,3-oxathiole-4-carboxylate (source_name) BDBM43375 (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:BDBM43375 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43375 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID1883255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C#N)C(F)(F)F)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002168/BDB002168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002168/BDB002168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002168/BDB002168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002168/BDB002168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002168/BDB002168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43375 EC50 840 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43375 EC50 1270 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43375 EC50 40770 nM Low DOI: 10.7270/Q2KW5DG0 1