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BDBM50397776

E3L055053
Internal ID: BDB055053
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055053/BDB055053.sdf
Basic Properties
Compound ID
E3L055053
Internal ID
BDB055053
Molecular formula
C27H31Cl2NO5
Molecular weight
520.453000
Exact mass
519.157928
XLogP
6.2618
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
ZEMLYWMOSZRCQL-UWSZBUKDSA-N
SMILES
CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50397776 (preferred) [(3r,5r,6s)-1-[(2s)-1-Tert-Butoxy-1-Oxobutan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-2-Oxopiperidin-3-Yl]acetic Acid (source_name) BDBM50397776 (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:BDBM50397776 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50397776 Open - 10.7270/Q20P1232
PubChem CID56591324 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](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/BDB055053/BDB055053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055053/BDB055053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055053/BDB055053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055053/BDB055053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055053/BDB055053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397776 IC50 40 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397776 IC50 4 nM Very high DOI: 10.7270/Q20P1232 1