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BDBM50007648

E3L043467
Internal ID: BDB043467
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043467/BDB043467.sdf
Basic Properties
Compound ID
E3L043467
Internal ID
BDB043467
Molecular formula
C25H29Cl2NO6S
Molecular weight
542.481000
Exact mass
541.109264
XLogP
5.0797
TPSA
100.9800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
CFPKREAUMGRDCF-XWVZOOPGSA-N
SMILES
CC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50007648 (preferred) 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid (source_name) BDBM50007648 (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:BDBM50007648 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50007648 Open - 10.1021/jm401767k PMID: 24548297
PubChem CID89478498 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)N1C(=O)[C@@H](CC(=O)O)O[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/BDB043467/BDB043467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043467/BDB043467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043467/BDB043467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043467/BDB043467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043467/BDB043467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50007648 IC50 10 nM Very high DOI: 10.1021/jm401767k
PMID: 24548297 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50007648 IC50 1.3 nM Very high DOI: 10.1021/jm401767k
PMID: 24548297 		1