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N-(morpholine-4-carbothioyl)-4-propan-2-yloxybenzamide

E3L002204
Internal ID: BDB002204
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002204/BDB002204.sdf
Basic Properties
Compound ID
E3L002204
Internal ID
BDB002204
Molecular formula
C15H20N2O3S
Molecular weight
308.403000
Exact mass
308.119463
XLogP
1.8207
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
KDTMQTFCIGQXML-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(C(=O)NC(=S)N2CCOCC2)cc1
Aliases
BDBM43411 (preferred) N-(morpholine-4-carbothioyl)-4-propan-2-yloxybenzamide (source_name) BDBM43411 (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:BDBM43411 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43411 Open - 10.7270/Q21J984Z
PubChem CID880334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(C(=O)NC(=S)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002204/BDB002204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002204/BDB002204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002204/BDB002204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002204/BDB002204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002204/BDB002204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43411 EC50 25000 nM Low DOI: 10.7270/Q21J984Z 1