< Back to small molecule database

BDBM215137

E3L009627
Internal ID: BDB009627
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009627/BDB009627.sdf
Basic Properties
Compound ID
E3L009627
Internal ID
BDB009627
Molecular formula
C25H31Cl2NO3S
Molecular weight
496.500000
Exact mass
495.140170
XLogP
6.2901
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 840.00000000 nM
2 activity record(s) imported
InChIKey
LHJSKUIKGQUINB-VDKIKQQVSA-N
SMILES
CCC(CC)N1C(=O)[C@@](C)(CS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215137 (preferred) (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(methylsulfonylmethyl)-1-pentan-3-ylpiperidin-2-one (source_name) BDBM215137 (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:BDBM215137 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215137 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)N1C(=O)[C@@](C)(CS(C)(=O)=O)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/BDB009627/BDB009627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009627/BDB009627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009627/BDB009627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009627/BDB009627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009627/BDB009627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215137 IC50 840 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215137 IC50 840 nM Moderate DOI: 10.7270/Q29022M2 1