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BDBM50569162

E3L060809
Internal ID: BDB060809
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060809/BDB060809.sdf
Basic Properties
Compound ID
E3L060809
Internal ID
BDB060809
Molecular formula
C25H21F3N4O4
Molecular weight
498.461000
Exact mass
498.151490
XLogP
4.7208
TPSA
101.5100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ADAGTWDSSPGHEK-OMXLDXBASA-N
SMILES
C=CCN1C(=O)[C@@]2(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]2c2onc(C)c2[N+](=O)[O-])c2ccccc21
Aliases
BDBM50569162 (preferred) (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-4'-phenyl-1-prop-2-enyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-2-one (source_name) BDBM50569162 (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:BDBM50569162 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569162 Open - 10.1016/j.ejmech.2021.113359 PMID: 33725632
PubChem CID164609990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN1C(=O)[C@@]2(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]2c2onc(C)c2[N+](=O)[O-])c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060809/BDB060809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060809/BDB060809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060809/BDB060809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060809/BDB060809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060809/BDB060809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50569162 Ki >10000 nM Low DOI: 10.1016/j.ejmech.2021.113359
PMID: 33725632 		1