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BDBM43467

E3L002260
Internal ID: BDB002260
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002260/BDB002260.sdf
Basic Properties
Compound ID
E3L002260
Internal ID
BDB002260
Molecular formula
C14H16F3NO4
Molecular weight
319.279000
Exact mass
319.103143
XLogP
2.0349
TPSA
59.0000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 9580.00000000 nM
1 activity record(s) imported
InChIKey
GLBJBXFOTOHOLE-UHFFFAOYSA-N
SMILES
CCOC(=O)C1C(c2ccccc2)N(C)OC1(O)C(F)(F)F
Aliases
BDBM43467 (preferred) Ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)tetrahydro-4-isoxazolecarboxylate (source_name) BDBM43467 (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:BDBM43467 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43467 Open - 10.7270/Q21J984Z
PubChem CID2766902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1C(c2ccccc2)N(C)OC1(O)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002260/BDB002260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002260/BDB002260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002260/BDB002260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002260/BDB002260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002260/BDB002260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43467 EC50 9580 nM Low DOI: 10.7270/Q21J984Z 1