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BDBM50448944

E3L056641

Internal ID: BDB056641

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056641/BDB056641.sdf

Basic Properties

Compound ID

E3L056641

Internal ID

BDB056641

Molecular formula

C28H36Cl2N2O5S

Molecular weight

583.578000

Exact mass

582.172199

XLogP

6.0281

TPSA

103.7800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

38 / 3

Activity summary

IC50 unknown 1.30000000 nM
3 activity record(s) imported

InChIKey

QGKMXIKHMXVVSS-ZJTSJXPUSA-N

SMILES

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

Aliases

BDBM50448944 (preferred) 2-[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonylamino)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448944 (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:BDBM50448944	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448944	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID58573665	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](CNS(=O)(=O)C(C)(C)C)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/BDB056641/BDB056641.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056641/BDB056641.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056641/BDB056641.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056641/BDB056641.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056641/BDB056641.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448944	IC50	2 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448944	IC50	1.3 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448944	IC50	2 nM	Very high	DOI: 10.7270/Q29022M2	1