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BDBM50569142

E3L060789
Internal ID: BDB060789
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060789/BDB060789.sdf
Basic Properties
Compound ID
E3L060789
Internal ID
BDB060789
Molecular formula
C23H19F3N4O4
Molecular weight
472.423000
Exact mass
472.135840
XLogP
4.4487
TPSA
110.3000
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1420.00000000 nM
1 activity record(s) imported
InChIKey
CKXWERFXQNWIFZ-IMLKGASGSA-N
SMILES
Cc1ccc2c(c1)[C@]1(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]1c1onc(C)c1[N+](=O)[O-])C(=O)N2
Aliases
BDBM50569142 (preferred) (3S,3'R,4'S,5'R)-5-methyl-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (source_name) BDBM50569142 (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:BDBM50569142 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569142 Open - 10.1016/j.ejmech.2021.113359 PMID: 33725632
PubChem CID164628924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)[C@]1(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]1c1onc(C)c1[N+](=O)[O-])C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060789/BDB060789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060789/BDB060789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060789/BDB060789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060789/BDB060789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060789/BDB060789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50569142 Ki 1420 nM Low DOI: 10.1016/j.ejmech.2021.113359
PMID: 33725632 		1