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BDBM215430

E3L009910
Internal ID: BDB009910
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009910/BDB009910.sdf
Basic Properties
Compound ID
E3L009910
Internal ID
BDB009910
Molecular formula
C23H25Cl2NO3
Molecular weight
434.363000
Exact mass
433.121149
XLogP
5.7240
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
LQRDMEGRDDOARK-LERMDLETSA-N
SMILES
CC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(C)c1ccc(Cl)cc1
Aliases
BDBM215430 (preferred) 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (source_name) BDBM215430 (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:BDBM215430 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215430 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(C)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009910/BDB009910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009910/BDB009910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009910/BDB009910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009910/BDB009910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009910/BDB009910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215430 IC50 18 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215430 IC50 18 nM High DOI: 10.7270/Q29022M2 1