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1-Benzyl-3-[(2-phenothiazin-10-ylacetyl)amino]thiourea

E3L048493
Internal ID: BDB048493
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048493/BDB048493.sdf
Basic Properties
Compound ID
E3L048493
Internal ID
BDB048493
Molecular formula
C22H20N4OS2
Molecular weight
420.563000
Exact mass
420.107853
XLogP
3.9848
TPSA
56.4000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
IXLCNZKPZUWIEO-UHFFFAOYSA-N
SMILES
O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)NCc1ccccc1
Aliases
BDBM50207272 (preferred) 1-Benzyl-3-[(2-phenothiazin-10-ylacetyl)amino]thiourea (source_name) BDBM50207272 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50207272 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207272 Open - 10.1016/j.ejmech.2016.07.072 PMID: 27560282
PubChem CID2813684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048493/BDB048493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048493/BDB048493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048493/BDB048493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048493/BDB048493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048493/BDB048493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207272 EC50 21700 nM Low DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207272 EC50 2800 nM Low DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1