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BDBM50053217

E3L044978

Internal ID: BDB044978

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB044978/BDB044978.sdf

Basic Properties

Compound ID

E3L044978

Internal ID

BDB044978

Molecular formula

C28H36Cl2N2O5S

Molecular weight

583.578000

Exact mass

582.172199

XLogP

5.8377

TPSA

94.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

38 / 3

Activity summary

IC50 unknown 0.24000000 nM
1 activity record(s) imported

InChIKey

HPLIFNBTIOMIPU-QMHRWYJISA-N

SMILES

CN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C

Aliases

BDBM50053217 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(dimethylsulfamoyl)-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053217 (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:BDBM50053217	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50053217	Open	-	10.1016/j.bmcl.2014.06.073 PMID: 25042256
PubChem	CID118709133	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044978/BDB044978.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044978/BDB044978.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044978/BDB044978.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044978/BDB044978.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044978/BDB044978.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50053217	IC50	0.24 nM	Very high	DOI: 10.1016/j.bmcl.2014.06.073 PMID: 25042256	1