E3Docker 2.0

< Back to small molecule database

BDBM50448932

E3L056629

Internal ID: BDB056629

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056629/BDB056629.sdf

Basic Properties

Compound ID

E3L056629

Internal ID

BDB056629

Molecular formula

C27H31Cl2NO6S

Molecular weight

568.519000

Exact mass

567.124914

XLogP

5.1238

TPSA

100.9800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 0.20000000 nM
4 activity record(s) imported

InChIKey

BHSIYGJGLVVMLS-OCBXDECUSA-N

SMILES

CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM50448932 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(oxetan-3-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448932 (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:BDBM50448932	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448932	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID68000113	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](CS(=O)(=O)C1COC1)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/BDB056629/BDB056629.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056629/BDB056629.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056629/BDB056629.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056629/BDB056629.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056629/BDB056629.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448932	IC50	0.2 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448932	IC50	0.3 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448932	IC50	0.3 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448932	IC50	1.3 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1