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BDBM215106

E3L009596
Internal ID: BDB009596
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009596/BDB009596.sdf
Basic Properties
Compound ID
E3L009596
Internal ID
BDB009596
Molecular formula
C25H25Cl2N3O2
Molecular weight
470.400000
Exact mass
469.132382
XLogP
6.0109
TPSA
59.2300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
XTJPOUPKPBAYIX-ZFJSRUIDSA-N
SMILES
Cc1nnc(C[C@H]2C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)o1
Aliases
BDBM215106 (preferred) (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)piperidin-2-one (source_name) BDBM215106 (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:BDBM215106 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215106 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67999537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(C[C@H]2C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009596/BDB009596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009596/BDB009596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009596/BDB009596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009596/BDB009596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009596/BDB009596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215106 IC50 1600 nM Low DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215106 IC50 1600 nM Low DOI: 10.7270/Q20P1232 1