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BDBM43419

E3L002212
Internal ID: BDB002212
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002212/BDB002212.sdf
Basic Properties
Compound ID
E3L002212
Internal ID
BDB002212
Molecular formula
C22H19N3O2S2
Molecular weight
421.547000
Exact mass
421.091869
XLogP
5.8870
TPSA
68.0200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
LGIFHGBAMCQMJP-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1
Aliases
BDBM43419 (preferred) N-(2,5-dimethylphenyl)-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (source_name) BDBM43419 (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:BDBM43419 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43419 Open - 10.7270/Q21J984Z
PubChem CID4664882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002212/BDB002212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002212/BDB002212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002212/BDB002212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002212/BDB002212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002212/BDB002212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43419 EC50 25000 nM Low DOI: 10.7270/Q21J984Z 1