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BDBM50448942

E3L056639

Internal ID: BDB056639

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056639/BDB056639.sdf

Basic Properties

Compound ID

E3L056639

Internal ID

BDB056639

Molecular formula

C28H32Cl2N2O5S

Molecular weight

579.546000

Exact mass

578.140898

XLogP

5.3457

TPSA

94.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 0.10000000 nM
3 activity record(s) imported

InChIKey

SXSRMKULCNELMF-YWCVFVGNSA-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)N2CCC2)C2CC2)C1=O

Aliases

BDBM50448942 (preferred) 2-[(3R,5R,6S)-1-[(1S)-2-(azetidin-1-ylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448942 (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:BDBM50448942	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448942	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID68000692	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)N2CCC2)C2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056639/BDB056639.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056639/BDB056639.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056639/BDB056639.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056639/BDB056639.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056639/BDB056639.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448942	IC50	0.2 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448942	IC50	0.1 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448942	IC50	0.2 nM	Very high	DOI: 10.7270/Q29022M2	1