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BDBM215362

E3L009844
Internal ID: BDB009844
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009844/BDB009844.sdf
Basic Properties
Compound ID
E3L009844
Internal ID
BDB009844
Molecular formula
C29H35Cl2NO5S
Molecular weight
580.574000
Exact mass
579.161300
XLogP
6.5251
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
IPBOIDRBRXAVJG-GCMXZSHTSA-N
SMILES
CCCS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215362 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-propylsulfonylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215362 (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:BDBM215362 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215362 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67998873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](CC)(CC(=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/BDB009844/BDB009844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009844/BDB009844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009844/BDB009844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009844/BDB009844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009844/BDB009844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215362 IC50 0.2 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215362 IC50 0.2 nM Very high DOI: 10.7270/Q29022M2 1