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BDBM215068

E3L009560

Internal ID: BDB009560

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB009560/BDB009560.sdf

Basic Properties

Compound ID

E3L009560

Internal ID

BDB009560

Molecular formula

C24H24Cl2F3NO4

Molecular weight

518.359000

Exact mass

517.103448

XLogP

5.8433

TPSA

77.8400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

IC50 unknown 10.00000000 nM
4 activity record(s) imported

InChIKey

CIDOSHLRBQPHIP-ZDLYWVCESA-N

SMILES

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

Aliases

BDBM215068 (preferred) 2-((3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-((3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl)piperidin-3-yl)acetic acid (source_name) BDBM215068 (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:BDBM215068	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM215068	Open	-	10.7270/Q20P1232; 10.7270/Q29022M2
PubChem	CID58573389	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](C(O)C(F)(F)F)N1C(=O)[C@@H](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/BDB009560/BDB009560.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009560/BDB009560.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009560/BDB009560.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009560/BDB009560.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009560/BDB009560.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215068	IC50	70 nM	High	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215068	IC50	10 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215068	IC50	10 nM	Very high	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215068	IC50	70 nM	High	DOI: 10.7270/Q20P1232	1