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BDBM50436689

E3L056098

Internal ID: BDB056098

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056098/BDB056098.sdf

Basic Properties

Compound ID

E3L056098

Internal ID

BDB056098

Molecular formula

C27H32Cl2FN3O4

Molecular weight

552.474000

Exact mass

551.175390

XLogP

3.7423

TPSA

110.6900

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

Ki unknown 0.86000000 nM
2 activity record(s) imported

InChIKey

FYHKPZFIVNTTHR-DTAGWJSLSA-N

SMILES

CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12

Aliases

BDBM50436689 (preferred) (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50436689 (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:BDBM50436689	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50436689	Open	-	10.1021/jm4005708 PMID: 23786219
PubChem	CID69498017	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056098/BDB056098.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056098/BDB056098.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056098/BDB056098.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056098/BDB056098.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056098/BDB056098.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50436689	IC50	9.8 nM	Very high	DOI: 10.1021/jm4005708 PMID: 23786219	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50436689	Ki	0.86 nM	Very high	DOI: 10.1021/jm4005708 PMID: 23786219	1