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BDBM215174

E3L009663

Internal ID: BDB009663

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB009663/BDB009663.sdf

Basic Properties

Compound ID

E3L009663

Internal ID

BDB009663

Molecular formula

C27H32Cl2N2O5

Molecular weight

535.468000

Exact mass

534.168827

XLogP

6.0469

TPSA

96.8000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

IC50 unknown 5.00000000 nM
4 activity record(s) imported

InChIKey

CYJUAPSVHJWMDW-ONNGIOKTSA-N

SMILES

CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(Cl)ccn2)[C@H]1c1ccc(Cl)cc1

Aliases

BDBM215174 (preferred) 2-[(3R,5S,6S)-6-(4-chlorophenyl)-5-(4-chloro-2-pyridinyl)-3-methyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215174 (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:BDBM215174	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM215174	Open	-	10.7270/Q20P1232; 10.7270/Q29022M2
PubChem	CID58573330	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cc(Cl)ccn2)[C@H]1c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009663/BDB009663.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009663/BDB009663.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB009663/BDB009663.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009663/BDB009663.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB009663/BDB009663.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215174	IC50	20 nM	High	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215174	IC50	20 nM	High	DOI: 10.7270/Q20P1232	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215174	IC50	5 nM	Very high	DOI: 10.7270/Q29022M2	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM215174	IC50	5 nM	Very high	DOI: 10.7270/Q20P1232	1