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BDBM50397778

E3L055055

Internal ID: BDB055055

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055055/BDB055055.sdf

Basic Properties

Compound ID

E3L055055

Internal ID

BDB055055

Molecular formula

C23H23Cl2NO3

Molecular weight

432.347000

Exact mass

431.105499

XLogP

5.5515

TPSA

57.6100

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 30.00000000 nM
7 activity record(s) imported

InChIKey

OMAPWASVHLHIRY-NQSCKRDGSA-N

SMILES

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

Aliases

BDBM50397778 (preferred) [(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-(Cyclopropylmethyl)-2-Oxopiperidin-3-Yl]acetic Acid (source_name) BDBM50397778 (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:BDBM50397778	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50397778	Open	-	10.7270/Q20P1232; 10.1021/jm400293z; 10.1016/j.ejmech.2019.05.018 PMID: 23597064; 31100649
PubChem	CID56591370	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)C[C@H]1C[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/BDB055055/BDB055055.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055055/BDB055055.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055055/BDB055055.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055055/BDB055055.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055055/BDB055055.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	34 nM	High	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	34 nM	High	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	3400 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	18100 nM	Low	DOI: 10.1021/jm400293z PMID: 23597064	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	30 nM	High	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	150 nM	Moderate	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50397778	IC50	360 nM	Moderate	DOI: 10.1021/jm400293z PMID: 23597064	1