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BDBM43442

E3L002235
Internal ID: BDB002235
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002235/BDB002235.sdf
Basic Properties
Compound ID
E3L002235
Internal ID
BDB002235
Molecular formula
C20H22N2O3
Molecular weight
338.407000
Exact mass
338.163043
XLogP
3.9558
TPSA
51.1300
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 5180340.00000000 nM
1 activity record(s) imported
InChIKey
RXCVAYSJNKDUCI-UHFFFAOYSA-N
SMILES
CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1
Aliases
BDBM43442 (preferred) Ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate (source_name) BDBM43442 (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:BDBM43442 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43442 Open - 10.7270/Q21J984Z
PubChem CID6620926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002235/BDB002235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002235/BDB002235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002235/BDB002235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002235/BDB002235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002235/BDB002235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43442 EC50 5180340 nM Low DOI: 10.7270/Q21J984Z 1