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BDBM299380

E3L013311
Internal ID: BDB013311
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013311/BDB013311.sdf
Basic Properties
Compound ID
E3L013311
Internal ID
BDB013311
Molecular formula
C24H23Cl2N3O2
Molecular weight
456.373000
Exact mass
455.116732
XLogP
5.7025
TPSA
59.2300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1890.00000000 nM
1 activity record(s) imported
InChIKey
PVQAEXZIYHEIPV-JMUQELJHSA-N
SMILES
O=C1[C@@H](Cc2nnco2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
Aliases
BDBM299380 (preferred) (3R,5R,6S)-3-((1,3,4-oxadiazol-2-yl)methyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)piperidin-2-one (source_name) BDBM299380 (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:BDBM299380 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299380 Open - 10.7270/Q20P1232
PubChem CID56591194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@@H](Cc2nnco2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013311/BDB013311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013311/BDB013311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013311/BDB013311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013311/BDB013311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013311/BDB013311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299380 IC50 1890 nM Low DOI: 10.7270/Q20P1232 1