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BDBM215095

E3L009585
Internal ID: BDB009585
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009585/BDB009585.sdf
Basic Properties
Compound ID
E3L009585
Internal ID
BDB009585
Molecular formula
C24H27Cl2NO3
Molecular weight
448.390000
Exact mass
447.136799
XLogP
6.3301
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
NEHSRPWWVHXPHX-AMHTUMDSSA-N
SMILES
CCC(CC)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215095 (preferred) 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid (source_name) BDBM215095 (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:BDBM215095 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215095 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)N1C(=O)[C@H](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/BDB009585/BDB009585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009585/BDB009585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009585/BDB009585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009585/BDB009585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009585/BDB009585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215095 IC50 270 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215095 IC50 270 nM Moderate DOI: 10.7270/Q29022M2 1