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BDBM50300121

E3L051477

Internal ID: BDB051477

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB051477/BDB051477.sdf

Basic Properties

Compound ID

E3L051477

Internal ID

BDB051477

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 5.00000000 nM
7 activity record(s) imported

InChIKey

UNXQGBMZYKHQCO-NVHWNKAKSA-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

BDBM50300121 (preferred) (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50300121 (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:BDBM50300121	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50300121	Open	-	10.1021/jm501092z; 10.1021/jm901400z; 10.1016/j.ejmech.2012.08.003; 10.1021/jm4005708; 10.7270/Q27S7MD6 PMID: 25396320; 19928922; 22940704; 23786219
PubChem	CID24877503	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/BDB051477/BDB051477.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051477/BDB051477.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051477/BDB051477.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051477/BDB051477.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051477/BDB051477.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	IC50	45 nM	High	DOI: 10.1021/jm4005708 PMID: 23786219	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	IC50	162 nM	Moderate	DOI: 10.1021/jm901400z PMID: 19928922	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	IC50	180 nM	Moderate	DOI: 10.7270/Q27S7MD6	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	Ki	13 nM	High	DOI: 10.1021/jm901400z PMID: 19928922	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	Ki	11 nM	High	DOI: 10.1021/jm4005708 PMID: 23786219	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	Ki	5 nM	Very high	DOI: 10.1016/j.ejmech.2012.08.003 PMID: 22940704	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50300121	Ki	24 nM	High	DOI: 10.1021/jm501092z PMID: 25396320	1