< Back to small molecule database

BDBM215134

E3L009624
Internal ID: BDB009624
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009624/BDB009624.sdf
Basic Properties
Compound ID
E3L009624
Internal ID
BDB009624
Molecular formula
C24H25Cl2N3O2S
Molecular weight
490.456000
Exact mass
489.104453
XLogP
5.8528
TPSA
66.0600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1980.00000000 nM
2 activity record(s) imported
InChIKey
LBMUUGYSOJRALQ-ZILOHOTNSA-N
SMILES
CC(C)N1C(=O)[C@@](C)(Cc2nsc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215134 (preferred) 3-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]methyl]-4H-1,2,4-thiadiazol-5-one (source_name) BDBM215134 (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:BDBM215134 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215134 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID136468309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C(=O)[C@@](C)(Cc2nsc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009624/BDB009624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009624/BDB009624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009624/BDB009624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009624/BDB009624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009624/BDB009624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215134 IC50 1980 nM Low DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215134 IC50 1980 nM Low DOI: 10.7270/Q29022M2 1