< Back to small molecule database

BDBM215410

E3L009891
Internal ID: BDB009891
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009891/BDB009891.sdf
Basic Properties
Compound ID
E3L009891
Internal ID
BDB009891
Molecular formula
C28H34Cl2FNO5S
Molecular weight
586.553000
Exact mass
585.151878
XLogP
6.6626
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
WIRXUNJQOQVNQG-ZJTSJXPUSA-N
SMILES
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215410 (preferred) 2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215410 (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:BDBM215410 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215410 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67998912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(F)cc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009891/BDB009891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009891/BDB009891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009891/BDB009891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009891/BDB009891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009891/BDB009891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215410 IC50 0.1 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215410 IC50 0.1 nM Very high DOI: 10.7270/Q29022M2 1