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BDBM50448936

E3L056633

Internal ID: BDB056633

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056633/BDB056633.sdf

Basic Properties

Compound ID

E3L056633

Internal ID

BDB056633

Molecular formula

C28H35Cl2NO5S

Molecular weight

568.563000

Exact mass

567.161300

XLogP

6.5235

TPSA

91.7500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

Kd unknown 0.03600000 nM
9 activity record(s) imported

InChIKey

AXQMSOFCQLTJGV-ZJTSJXPUSA-N

SMILES

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

Aliases

BDBM50448936 (preferred) [(3r,5r,6s)-1-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]acetic Acid (source_name) BDBM50448936 (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:BDBM50448936	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448936	Open	-	10.7270/Q20P1232; 10.1021/jm401767k; 10.1021/jm401911v; 10.1021/jm401753e; 10.1016/j.ejmech.2018.09.044; 10.7270/Q29022M2 PMID: 24548297; 24601644; 24456472; 30253242
PubChem	CID68000593	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](CS(=O)(=O)C(C)(C)C)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/BDB056633/BDB056633.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056633/BDB056633.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056633/BDB056633.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056633/BDB056633.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056633/BDB056633.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	0.1 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	0.1 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	1.1 nM	Very high	DOI: 10.1021/jm401911v PMID: 24601644	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	0.1 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	1.1 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	0.1 nM	Very high	DOI: 10.1016/j.ejmech.2018.09.044 PMID: 30253242	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	18 nM	High	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	IC50	0.1 nM	Very high	DOI: 10.1021/jm401911v PMID: 24601644	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448936	Kd	0.036 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1