E3Docker 2.0

< Back to small molecule database

BDBM50007639

E3L043458

Internal ID: BDB043458

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043458/BDB043458.sdf

Basic Properties

Compound ID

E3L043458

Internal ID

BDB043458

Molecular formula

C26H31Cl2NO6S

Molecular weight

556.508000

Exact mass

555.124914

XLogP

5.4698

TPSA

100.9800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

Kd unknown 0.39200000 nM
5 activity record(s) imported

InChIKey

UQONPZNBMIQADI-XWVZOOPGSA-N

SMILES

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

Aliases

BDBM50007639 (preferred) [(2r,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid (source_name) BDBM50007639 (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:BDBM50007639	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50007639	Open	-	10.1021/jm401767k; 10.1021/jm401911v PMID: 24548297; 24601644
PubChem	CID73386674	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)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/BDB043458/BDB043458.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043458/BDB043458.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043458/BDB043458.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043458/BDB043458.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043458/BDB043458.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007639	IC50	2 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007639	IC50	240 nM	Moderate	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007639	IC50	0.5 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007639	IC50	2 nM	Very high	DOI: 10.1021/jm401911v PMID: 24601644	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007639	Kd	0.392 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1