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BDBM50007654

E3L043473

Internal ID: BDB043473

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043473/BDB043473.sdf

Basic Properties

Compound ID

E3L043473

Internal ID

BDB043473

Molecular formula

C25H29Cl2NO6S

Molecular weight

542.481000

Exact mass

541.109264

XLogP

5.0797

TPSA

100.9800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 1.10000000 nM
2 activity record(s) imported

InChIKey

BDCZVHOYIUXHLE-APQCTARYSA-N

SMILES

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

Aliases

BDBM50007654 (preferred) 2-((2R,5R,6R)-4-((S)-1-(tert-butylsulfonyl)propan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl)acetic acid (source_name) BDBM50007654 (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:BDBM50007654	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50007654	Open	-	10.1021/jm401767k PMID: 24548297
PubChem	CID86730805	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](CS(=O)(=O)C(C)(C)C)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/BDB043473/BDB043473.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043473/BDB043473.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043473/BDB043473.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043473/BDB043473.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043473/BDB043473.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007654	IC50	6.9 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007654	IC50	1.1 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1