< Back to small molecule database

BDBM215333

E3L009816
Internal ID: BDB009816
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009816/BDB009816.sdf
Basic Properties
Compound ID
E3L009816
Internal ID
BDB009816
Molecular formula
C28H34Cl2N2O5S
Molecular weight
581.562000
Exact mass
580.156549
XLogP
5.6380
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 4.40000000 nM
2 activity record(s) imported
InChIKey
NSARKYGTYPMADG-YWCVFVGNSA-N
SMILES
CC(C)[C@@H](CNS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215333 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215333 (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:BDBM215333 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215333 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67999130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CNS(=O)(=O)C1CC1)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/BDB009816/BDB009816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009816/BDB009816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009816/BDB009816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009816/BDB009816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009816/BDB009816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215333 IC50 4.4 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215333 IC50 4.4 nM Very high DOI: 10.7270/Q20P1232 1