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BDBM50631469

E3L064328

Internal ID: BDB064328

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB064328/BDB064328.sdf

Basic Properties

Compound ID

E3L064328

Internal ID

BDB064328

Molecular formula

C31H33ClFN3O4

Molecular weight

566.073000

Exact mass

565.214362

XLogP

6.0483

TPSA

99.6900

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

Ki unknown 2.60000000 nM
2 activity record(s) imported

InChIKey

FAIRLZFXBHHFDY-QZIGDIDDSA-N

SMILES

COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1

Aliases

BDBM50631469 (preferred) 4-[[(2'R,3S,3'R,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-(4-fluorophenyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (source_name) BDBM50631469 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50631469	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50631469	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50631469	Open	-	10.1021/acs.jmedchem.3c01815 PMID: 38062557
PubChem	CID172444593	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064328/BDB064328.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064328/BDB064328.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064328/BDB064328.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064328/BDB064328.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064328/BDB064328.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50631469	Ki	2.6 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50631469	Ki	1144 nM	Low	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1