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BDBM50448945

E3L056642

Internal ID: BDB056642

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056642/BDB056642.sdf

Basic Properties

Compound ID

E3L056642

Internal ID

BDB056642

Molecular formula

C29H34Cl2N2O5S

Molecular weight

593.573000

Exact mass

592.156549

XLogP

5.7358

TPSA

94.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

IC50 unknown 0.10000000 nM
3 activity record(s) imported

InChIKey

JHVUPAFRBHMUAB-GCMXZSHTSA-N

SMILES

C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O

Aliases

BDBM50448945 (preferred) {(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1s)-1-Cyclopropyl-2-(Pyrrolidin-1-Ylsulfonyl)ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid (source_name) BDBM50448945 (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:BDBM50448945	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448945	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID67999919	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056642/BDB056642.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056642/BDB056642.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056642/BDB056642.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056642/BDB056642.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056642/BDB056642.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448945	IC50	0.1 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448945	IC50	0.1 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448945	IC50	0.1 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1