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BDBM50513202

E3L058572

Internal ID: BDB058572

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB058572/BDB058572.sdf

Basic Properties

Compound ID

E3L058572

Internal ID

BDB058572

Molecular formula

C26H31Cl2NO5S

Molecular weight

540.509000

Exact mass

539.129999

XLogP

5.9468

TPSA

91.7500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

Ki unknown 0.04500000 nM
3 activity record(s) imported

InChIKey

GAFIQLCGUILWAZ-OLTCJGHMSA-N

SMILES

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

Aliases

BDBM50513202 (preferred) 2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1R)-2-methyl-1-propan-2-ylsulfonylpropyl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50513202 (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:BDBM50513202	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50513202	Open	-	10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem	CID155529405	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](N1C(=O)[C@@H](CC(=O)O)C[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058572/BDB058572.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058572/BDB058572.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058572/BDB058572.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058572/BDB058572.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058572/BDB058572.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50513202	IC50	9.1 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50513202	Ki	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50513202	Ki	0.045 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1