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BDBM50432636

E3L055869

Internal ID: BDB055869

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055869/BDB055869.sdf

Basic Properties

Compound ID

E3L055869

Internal ID

BDB055869

Molecular formula

C28H26Cl2FNO4

Molecular weight

530.423000

Exact mass

529.122292

XLogP

6.6383

TPSA

66.8400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 86.00000000 nM
7 activity record(s) imported

InChIKey

BPTXICQAEGSTHS-ZJSPYRCASA-N

SMILES

CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM50432636 (preferred) (R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid (source_name) BDBM50432636 (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:BDBM50432636	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50432636	Open	-	10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem	CID71305072	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055869/BDB055869.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055869/BDB055869.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055869/BDB055869.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055869/BDB055869.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055869/BDB055869.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	86 nM	High	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	557 nM	Moderate	DOI: 10.7270/Q20P1378	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	87 nM	High	DOI: 10.7270/Q20P1378	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	20700 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	5900 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	2900 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432636	IC50	434 nM	Moderate	DOI: 10.7270/Q20P1378	1