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BDBM50007647

E3L043466
Internal ID: BDB043466
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043466/BDB043466.sdf
Basic Properties
Compound ID
E3L043466
Internal ID
BDB043466
Molecular formula
C24H27Cl2NO6S
Molecular weight
528.454000
Exact mass
527.093614
XLogP
4.6912
TPSA
100.9800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
DLMBWZNPJUBFJQ-KKSHJYNMSA-N
SMILES
CC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50007647 (preferred) 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (source_name) BDBM50007647 (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:BDBM50007647 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50007647 Open - 10.1021/jm401767k PMID: 24548297
PubChem CID89478524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CS(=O)(=O)CC)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/BDB043466/BDB043466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043466/BDB043466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043466/BDB043466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043466/BDB043466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043466/BDB043466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50007647 IC50 3 nM Very high DOI: 10.1021/jm401767k
PMID: 24548297 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50007647 IC50 26 nM High DOI: 10.1021/jm401767k
PMID: 24548297 		1