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BDBM50300119

E3L051475

Internal ID: BDB051475

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB051475/BDB051475.sdf

Basic Properties

Compound ID

E3L051475

Internal ID

BDB051475

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 13.00000000 nM
4 activity record(s) imported

InChIKey

UNXQGBMZYKHQCO-LZITZJIASA-N

SMILES

CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12

Aliases

BDBM50300119 (preferred) (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3R)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50300119 (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:BDBM50300119	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50300119	Open	-	10.1021/jm901400z; 10.1016/j.ejmech.2019.05.018 PMID: 19928922; 31100649
PubChem	CID25001753	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)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051475/BDB051475.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051475/BDB051475.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051475/BDB051475.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051475/BDB051475.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051475/BDB051475.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300119	IC50	157 nM	Moderate	DOI: 10.1021/jm901400z PMID: 19928922	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300119	Ki	13 nM	High	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	2 source records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300119	Ki	13 nM	High	DOI: 10.1021/jm901400z PMID: 19928922	1