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BDBM50008760

E3L043535

Internal ID: BDB043535

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043535/BDB043535.sdf

Basic Properties

Compound ID

E3L043535

Internal ID

BDB043535

Molecular formula

C29H36Cl2N2O4S

Molecular weight

579.590000

Exact mass

578.177284

XLogP

5.9242

TPSA

97.5400

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 0.10000000 nM
3 activity record(s) imported

InChIKey

MANSWCXFKVIKPE-HIJQLYNKSA-N

SMILES

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

Aliases

BDBM50008760 (preferred) 2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetamide (source_name) BDBM50008760 (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:BDBM50008760	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50008760	Open	-	10.1021/jm401911v; 10.1021/jm501550p PMID: 24601644; 25384157
PubChem	CID90354304	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=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/BDB043535/BDB043535.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043535/BDB043535.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043535/BDB043535.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043535/BDB043535.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043535/BDB043535.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50008760	IC50	0.17 nM	Very high	DOI: 10.1021/jm501550p PMID: 25384157	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50008760	IC50	0.1 nM	Very high	DOI: 10.1021/jm401911v PMID: 24601644	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50008760	IC50	1.8 nM	Very high	DOI: 10.1021/jm401911v PMID: 24601644	1