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BDBM215083

E3L009574
Internal ID: BDB009574
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009574/BDB009574.sdf
Basic Properties
Compound ID
E3L009574
Internal ID
BDB009574
Molecular formula
C25H25Cl2N3O4
Molecular weight
502.398000
Exact mass
501.122212
XLogP
5.9842
TPSA
96.5300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 710.00000000 nM
1 activity record(s) imported
InChIKey
JXPCJNIFNLDWFI-PXEFFPPZSA-N
SMILES
CC[C@@H](c1nnc(C)o1)N1C(=O)[C@@H](CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215083 (preferred) 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)propyl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215083 (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:BDBM215083 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215083 Open - 10.7270/Q29022M2
PubChem CID117656710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](c1nnc(C)o1)N1C(=O)[C@@H](CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009574/BDB009574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009574/BDB009574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009574/BDB009574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009574/BDB009574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009574/BDB009574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215083 IC50 710 nM Moderate DOI: 10.7270/Q29022M2 1