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N-(4-ethoxyphenyl)-N'-(3-morpholin-4-ylpropyl)thiourea

E3L002233
Internal ID: BDB002233
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002233/BDB002233.sdf
Basic Properties
Compound ID
E3L002233
Internal ID
BDB002233
Molecular formula
C16H25N3O2S
Molecular weight
323.462000
Exact mass
323.166748
XLogP
2.0940
TPSA
45.7600
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 1950.00000000 nM
1 activity record(s) imported
InChIKey
KAZMMFODFPTBGO-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1
Aliases
BDBM43440 (preferred) N-(4-ethoxyphenyl)-N'-(3-morpholin-4-ylpropyl)thiourea (source_name) BDBM43440 (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:BDBM43440 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43440 Open - 10.7270/Q21J984Z
PubChem CID4194222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002233/BDB002233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002233/BDB002233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002233/BDB002233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002233/BDB002233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002233/BDB002233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43440 EC50 1950 nM Low DOI: 10.7270/Q21J984Z 1