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BDBM50448954

E3L056651

Internal ID: BDB056651

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056651/BDB056651.sdf

Basic Properties

Compound ID

E3L056651

Internal ID

BDB056651

Molecular formula

C26H31Cl2NO4

Molecular weight

492.443000

Exact mass

491.163014

XLogP

6.0811

TPSA

77.8400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 1.40000000 nM
6 activity record(s) imported

InChIKey

YXMPLWOFNMKAHB-KNZHSQOXSA-N

SMILES

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

Aliases

BDBM50448954 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2-hydroxy-2-methylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448954 (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:BDBM50448954	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50448954	Open	-	10.7270/Q20P1232; 10.1021/jm401753e; 10.7270/Q29022M2 PMID: 24456472
PubChem	CID58573173	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056651/BDB056651.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056651/BDB056651.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056651/BDB056651.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056651/BDB056651.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056651/BDB056651.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	1.4 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	32 nM	High	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	10 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	2 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	2 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50448954	IC50	10 nM	Very high	DOI: 10.7270/Q20P1232	1