E3Docker 2.0

< Back to small molecule database

BDBM215345

E3L009827

Internal ID: BDB009827

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB009827/BDB009827.sdf

Basic Properties

Compound ID

E3L009827

Internal ID

BDB009827

Molecular formula

C30H35Cl2NO5S

Molecular weight

592.585000

Exact mass

591.161300

XLogP

6.6676

TPSA

91.7500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

IC50 unknown 0.20000000 nM
2 activity record(s) imported

InChIKey

RJVADYQRFCRTCX-QXMDYEBFSA-N

SMILES

C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C2CCCC2)C2CC2)C1=O

Aliases

BDBM215345 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-cyclopentylsulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215345 (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:BDBM215345	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM215345	Open	-	10.7270/Q20P1232; 10.7270/Q29022M2
PubChem	CID67998589	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C2CCCC2)C2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009827/BDB009827.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009827/BDB009827.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009827/BDB009827.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009827/BDB009827.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009827/BDB009827.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215345	IC50	0.2 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215345	IC50	0.2 nM	Very high	DOI: 10.7270/Q20P1232	1