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BDBM43342

E3L002135
Internal ID: BDB002135
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002135/BDB002135.sdf
Basic Properties
Compound ID
E3L002135
Internal ID
BDB002135
Molecular formula
C16H18N4O4S
Molecular weight
362.411000
Exact mass
362.104876
XLogP
1.4034
TPSA
124.1800
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 1670.00000000 nM
1 activity record(s) imported
InChIKey
CTCJHNLSCJYZHW-UHFFFAOYSA-N
SMILES
CC(=O)Nc1c(O)nc(SCC(=O)NC(C)c2ccccc2)[nH]c1=O
Aliases
BDBM43342 (preferred) 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)thio]-N-(1-phenylethyl)acetamide (source_name) BDBM43342 (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:BDBM43342 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43342 Open - 10.7270/Q21J984Z
PubChem CID2925442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1c(O)nc(SCC(=O)NC(C)c2ccccc2)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002135/BDB002135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002135/BDB002135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002135/BDB002135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002135/BDB002135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002135/BDB002135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43342 EC50 1670 nM Low DOI: 10.7270/Q21J984Z 1