E3Docker 2.0

< Back to small molecule database

BDBM50448965

E3L056662

Internal ID: BDB056662

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056662/BDB056662.sdf

Basic Properties

Compound ID

E3L056662

Internal ID

BDB056662

Molecular formula

C29H37Cl2NO5S

Molecular weight

582.590000

Exact mass

581.176950

XLogP

6.7695

TPSA

91.7500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

38 / 3

Activity summary

IC50 unknown 0.60000000 nM
3 activity record(s) imported

InChIKey

CGHHPXBKIIKZHJ-HIJQLYNKSA-N

SMILES

CC(C)[C@@H](CS(=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

BDBM50448965 (preferred) 2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448965 (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:BDBM50448965	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448965	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID68000797	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@@H](CS(=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/BDB056662/BDB056662.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056662/BDB056662.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056662/BDB056662.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056662/BDB056662.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056662/BDB056662.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448965	IC50	0.6 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448965	IC50	0.6 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448965	IC50	0.6 nM	Very high	DOI: 10.7270/Q29022M2	1