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BDBM215151

E3L009641
Internal ID: BDB009641
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009641/BDB009641.sdf
Basic Properties
Compound ID
E3L009641
Internal ID
BDB009641
Molecular formula
C25H27Cl2NO5
Molecular weight
492.399000
Exact mass
491.126628
XLogP
4.4158
TPSA
98.0700
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
CPDLQUCIPXCTHZ-BPTDMEFESA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H]2CC[C@@H](O)[C@H]2O)C1=O
Aliases
BDBM215151 (preferred) 2-((3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-((1S,2S,3R)-2,3-dihydroxycyclopentyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM215151 (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:BDBM215151 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215151 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H]2CC[C@@H](O)[C@H]2O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009641/BDB009641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009641/BDB009641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009641/BDB009641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009641/BDB009641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009641/BDB009641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215151 IC50 50 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215151 IC50 50 nM High DOI: 10.7270/Q20P1232 1