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BDBM50053045

E3L044963

Internal ID: BDB044963

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB044963/BDB044963.sdf

Basic Properties

Compound ID

E3L044963

Internal ID

BDB044963

Molecular formula

C26H30Cl2N2O5S

Molecular weight

553.508000

Exact mass

552.125248

XLogP

4.8594

TPSA

103.7800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 0.98000000 nM
3 activity record(s) imported

InChIKey

TUDCVMKUXPXOII-HLMLHLEXSA-N

SMILES

CNS(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM50053045 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053045 (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:BDBM50053045	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50053045	Open	-	10.7270/Q20P1232; 10.1016/j.bmcl.2014.06.073; 10.7270/Q29022M2 PMID: 25042256
PubChem	CID68000050	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNS(=O)(=O)C[C@H](C1CC1)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/BDB044963/BDB044963.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044963/BDB044963.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044963/BDB044963.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044963/BDB044963.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044963/BDB044963.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50053045	IC50	0.98 nM	Very high	DOI: 10.1016/j.bmcl.2014.06.073 PMID: 25042256	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50053045	IC50	1 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50053045	IC50	1 nM	Very high	DOI: 10.7270/Q29022M2	1