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BDBM50007653

E3L043472

Internal ID: BDB043472

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043472/BDB043472.sdf

Basic Properties

Compound ID

E3L043472

Internal ID

BDB043472

Molecular formula

C25H27Cl2NO7S

Molecular weight

556.464000

Exact mass

555.088529

XLogP

4.0701

TPSA

110.2100

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 5.00000000 nM
2 activity record(s) imported

InChIKey

RJLKDGSMELXEIB-IVGWJTKZSA-N

SMILES

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

Aliases

BDBM50007653 (preferred) 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(oxetan-3-ylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (source_name) BDBM50007653 (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:BDBM50007653	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50007653	Open	-	10.1021/jm401767k PMID: 24548297
PubChem	CID89490693	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@@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/BDB043472/BDB043472.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043472/BDB043472.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043472/BDB043472.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043472/BDB043472.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043472/BDB043472.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007653	IC50	5 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007653	IC50	23 nM	High	DOI: 10.1021/jm401767k PMID: 24548297	1