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BDBM215249

E3L009734

Internal ID: BDB009734

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB009734/BDB009734.sdf

Basic Properties

Compound ID

E3L009734

Internal ID

BDB009734

Molecular formula

C29H34Cl2N2O4

Molecular weight

545.507000

Exact mass

544.189563

XLogP

5.7833

TPSA

70.0800

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 9.00000000 nM
4 activity record(s) imported

InChIKey

ZYJFBUUXYWRVTK-ZMILCJDXSA-N

SMILES

CC[C@@H](CN1C[C@H]2C[C@@H]1CO2)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM215249 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215249 (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:BDBM215249	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM215249	Open	-	10.7270/Q20P1232; 10.7270/Q29022M2
PubChem	CID67999146	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](CN1C[C@H]2C[C@@H]1CO2)N1C(=O)[C@@](C)(CC(=O)O)C[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/BDB009734/BDB009734.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009734/BDB009734.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009734/BDB009734.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009734/BDB009734.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009734/BDB009734.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215249	IC50	70 nM	High	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215249	IC50	9 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215249	IC50	9 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215249	IC50	70 nM	High	DOI: 10.7270/Q29022M2	1