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BDBM43373

E3L002166
Internal ID: BDB002166
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002166/BDB002166.sdf
Basic Properties
Compound ID
E3L002166
Internal ID
BDB002166
Molecular formula
C14H12N2O3S2
Molecular weight
320.395000
Exact mass
320.028934
XLogP
2.1896
TPSA
79.1900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 2150.00000000 nM
3 activity record(s) imported
InChIKey
BMVMKTNMDRHJOF-UHFFFAOYSA-N
SMILES
COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1
Aliases
BDBM43373 (preferred) Methyl 2-[(5-cyano-4-oxo-2-phenyl-2,3-dihydro-1,3-thiazin-6-yl)sulfanyl]acetate (source_name) BDBM43373 (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:BDBM43373 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43373 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3512464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002166/BDB002166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002166/BDB002166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002166/BDB002166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002166/BDB002166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002166/BDB002166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43373 EC50 4100 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43373 EC50 2150 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43373 EC50 5000 nM Low DOI: 10.7270/Q2G73C3D 1