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BDBM43451

E3L002244
Internal ID: BDB002244
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002244/BDB002244.sdf
Basic Properties
Compound ID
E3L002244
Internal ID
BDB002244
Molecular formula
C16H16N2O4S2
Molecular weight
364.448000
Exact mass
364.055149
XLogP
3.3444
TPSA
68.6100
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
XNEXLEGCYIIAHF-UHFFFAOYSA-N
SMILES
CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O
Aliases
BDBM43451 (preferred) Ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (source_name) BDBM43451 (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:BDBM43451 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43451 Open - 10.7270/Q21J984Z
PubChem CID3100036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002244/BDB002244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002244/BDB002244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002244/BDB002244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002244/BDB002244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002244/BDB002244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43451 EC50 290 nM Moderate DOI: 10.7270/Q21J984Z 1