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BDBM43394

E3L002187
Internal ID: BDB002187
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002187/BDB002187.sdf
Basic Properties
Compound ID
E3L002187
Internal ID
BDB002187
Molecular formula
C17H15N3O2S2
Molecular weight
357.460000
Exact mass
357.060569
XLogP
2.8797
TPSA
54.3400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
CAPJZBRXIXDIIY-UVTDQMKNSA-N
SMILES
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1
Aliases
BDBM43394 (preferred) 4-methyl-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (source_name) BDBM43394 (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:BDBM43394 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43394 Open - 10.7270/Q21J984Z
PubChem CID6511938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002187/BDB002187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002187/BDB002187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002187/BDB002187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002187/BDB002187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002187/BDB002187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43394 EC50 90 nM High DOI: 10.7270/Q21J984Z 1