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BDBM215268

E3L009751
Internal ID: BDB009751
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009751/BDB009751.sdf
Basic Properties
Compound ID
E3L009751
Internal ID
BDB009751
Molecular formula
C27H28Cl2N2O4
Molecular weight
515.437000
Exact mass
514.142613
XLogP
6.9793
TPSA
83.6400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
PIWDFEKMVKJMMK-HINZLTGWSA-N
SMILES
CC[C@@H](c1cc(C)no1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215268 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1S)-1-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215268 (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:BDBM215268 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215268 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID68000371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](c1cc(C)no1)N1C(=O)[C@@](C)(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/BDB009751/BDB009751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009751/BDB009751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009751/BDB009751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009751/BDB009751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009751/BDB009751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215268 IC50 40 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215268 IC50 40 nM High DOI: 10.7270/Q20P1232 1