< Back to small molecule database

BDBM215238

E3L009723
Internal ID: BDB009723
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009723/BDB009723.sdf
Basic Properties
Compound ID
E3L009723
Internal ID
BDB009723
Molecular formula
C31H31Cl2N3O5S
Molecular weight
628.578000
Exact mass
627.136147
XLogP
6.1604
TPSA
127.5700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
FEADDVGHVYJEBG-QQMOYWOFSA-N
SMILES
CC[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215238 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[(3-cyanophenyl)sulfonylamino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215238 (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:BDBM215238 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215238 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID68000470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1C(=O)[C@@](C)(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/BDB009723/BDB009723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009723/BDB009723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009723/BDB009723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009723/BDB009723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009723/BDB009723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215238 IC50 <1 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215238 IC50 <1 nM Very high DOI: 10.7270/Q29022M2 1