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BDBM215105

E3L009595
Internal ID: BDB009595
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009595/BDB009595.sdf
Basic Properties
Compound ID
E3L009595
Internal ID
BDB009595
Molecular formula
C28H31Cl2N3O4
Molecular weight
544.479000
Exact mass
543.169162
XLogP
6.4128
TPSA
85.5300
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1890.00000000 nM
1 activity record(s) imported
InChIKey
UNETVQJFETYILU-CDLYNWKESA-N
SMILES
CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](Cc2nnco2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215105 (preferred) tert-butyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(1,3,4-oxadiazol-2-ylmethyl)-6-oxopiperidin-1-yl]butanoate (source_name) BDBM215105 (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:BDBM215105 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215105 Open - 10.7270/Q29022M2
PubChem CID124221538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](Cc2nnco2)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/BDB009595/BDB009595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009595/BDB009595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009595/BDB009595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009595/BDB009595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009595/BDB009595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215105 IC50 1890 nM Low DOI: 10.7270/Q29022M2 1