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Efatutazone

E3L056776
Internal ID: BDB056776
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056776/BDB056776.sdf
Basic Properties
Compound ID
E3L056776
Internal ID
BDB056776
Molecular formula
C27H26N4O4S
Molecular weight
502.596000
Exact mass
502.167476
XLogP
5.0377
TPSA
108.4700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 0.03800000 nM
2 activity record(s) imported
InChIKey
JCYNMRJCUYVDBC-UHFFFAOYSA-N
SMILES
Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N
Aliases
BDBM50450236 (preferred) Efatutazone (source_name) BDBM50450236 (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:BDBM50450236 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450236 Open - 10.1016/j.bmc.2018.09.006; 10.1021/acs.jmedchem.8b01200 PMID: 30241907; 30351933
PubChem CID9832447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056776/BDB056776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056776/BDB056776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056776/BDB056776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056776/BDB056776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056776/BDB056776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450236 EC50 1 nM Very high DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450236 EC50 0.038 nM Very high DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1