E3Docker 2.0

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BDBM50432635

E3L055868

Internal ID: BDB055868

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055868/BDB055868.sdf

Basic Properties

Compound ID

E3L055868

Internal ID

BDB055868

Molecular formula

C22H21Cl2NO4

Molecular weight

434.319000

Exact mass

433.084764

XLogP

4.8879

TPSA

66.8400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 100.00000000 nM
10 activity record(s) imported

InChIKey

PLSLYOZGYCPTIL-TYPHKJRUSA-N

SMILES

O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O

Aliases

BDBM50432635 (preferred) 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid (source_name) BDBM50432635 (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:BDBM50432635	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50432635	Open	-	10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem	CID71663696	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055868/BDB055868.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055868/BDB055868.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055868/BDB055868.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055868/BDB055868.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055868/BDB055868.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	15700 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	2 source records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	26000 nM	Low	DOI: 10.7270/Q20P1378	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	29400 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	100 nM	High	DOI: 10.1021/jm400293z PMID: 23597064	2 source records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	17100 nM	Low	DOI: 10.7270/Q20P1378	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	217 nM	Moderate	DOI: 10.7270/Q20P1378	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50432635	IC50	1700 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	2 source records