< Back to small molecule database

BDBM215217

E3L009703
Internal ID: BDB009703
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009703/BDB009703.sdf
Basic Properties
Compound ID
E3L009703
Internal ID
BDB009703
Molecular formula
C28H34Cl2N2O5S
Molecular weight
581.562000
Exact mass
580.156549
XLogP
5.7805
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
GTSKFXJADAAIKJ-PANWXYLQSA-N
SMILES
CC[C@@H](C(C)NS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215217 (preferred) 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2-(cyclopropylsulfonylamino)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215217 (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:BDBM215217 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215217 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID70643922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C(C)NS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009703/BDB009703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009703/BDB009703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009703/BDB009703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009703/BDB009703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009703/BDB009703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215217 IC50 1 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215217 IC50 2 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215217 IC50 2 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215217 IC50 1 nM Very high DOI: 10.7270/Q20P1232 1