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BDBM215287

E3L009770

Internal ID: BDB009770

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB009770/BDB009770.sdf

Basic Properties

Compound ID

E3L009770

Internal ID

BDB009770

Molecular formula

C26H33Cl2NO4

Molecular weight

494.459000

Exact mass

493.178664

XLogP

4.9596

TPSA

81.0000

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 100.00000000 nM
3 activity record(s) imported

InChIKey

KROAAONPLZABTR-GYFOVIHYSA-N

SMILES

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

Aliases

BDBM215287 (preferred) (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2R)-2,3-dihydroxypropyl]-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methylpiperidin-2-one (source_name) BDBM215287 (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:BDBM215287	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM215287	Open	-	10.7270/Q20P1232; 10.7270/Q29022M2
PubChem	CID58574014	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(C[C@@H](O)CO)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/BDB009770/BDB009770.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009770/BDB009770.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009770/BDB009770.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009770/BDB009770.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009770/BDB009770.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215287	IC50	371 nM	Moderate	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215287	IC50	100 nM	High	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215287	IC50	100 nM	High	DOI: 10.7270/Q29022M2	1