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BDBM50007638

E3L043457

Internal ID: BDB043457

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB043457/BDB043457.sdf

Basic Properties

Compound ID

E3L043457

Internal ID

BDB043457

Molecular formula

C27H31Cl2NO6S

Molecular weight

568.519000

Exact mass

567.124914

XLogP

5.4698

TPSA

100.9800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 0.40000000 nM
4 activity record(s) imported

InChIKey

ZTMSSDQFJNEUNG-WMMXXEOUSA-N

SMILES

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

Aliases

BDBM50007638 (preferred) [(2r,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid (source_name) BDBM50007638 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50007638	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50007638	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50007638	Open	-	10.1021/jm401767k PMID: 24548297
PubChem	CID71544420	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@@H](CC(=O)O)O[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/BDB043457/BDB043457.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043457/BDB043457.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043457/BDB043457.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043457/BDB043457.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043457/BDB043457.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007638	IC50	1.8 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007638	IC50	160 nM	Moderate	DOI: 10.1021/jm401767k PMID: 24548297	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50007638	IC50	0.4 nM	Very high	DOI: 10.1021/jm401767k PMID: 24548297	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50007638	IC50	>100000 nM	Low	DOI: 10.1021/jm401767k PMID: 24548297	1