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BDBM50569139

E3L060786
Internal ID: BDB060786
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060786/BDB060786.sdf
Basic Properties
Compound ID
E3L060786
Internal ID
BDB060786
Molecular formula
C22H16BrF3N4O4
Molecular weight
537.292000
Exact mass
536.030702
XLogP
4.9028
TPSA
110.3000
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1020.00000000 nM
1 activity record(s) imported
InChIKey
PCPBFVDYNYQVIL-NNNWTRQLSA-N
SMILES
Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc(Br)cc23)c1[N+](=O)[O-]
Aliases
BDBM50569139 (preferred) (3S,3'R,4'S,5'R)-5-bromo-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (source_name) BDBM50569139 (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:BDBM50569139 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569139 Open - 10.1016/j.ejmech.2021.113359 PMID: 33725632
PubChem CID164624491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc(Br)cc23)c1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060786/BDB060786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060786/BDB060786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060786/BDB060786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060786/BDB060786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060786/BDB060786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50569139 Ki 1020 nM Low DOI: 10.1016/j.ejmech.2021.113359
PMID: 33725632 		1