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Mrl20

E3L047061
Internal ID: BDB047061
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047061/BDB047061.sdf
Basic Properties
Compound ID
E3L047061
Internal ID
BDB047061
Molecular formula
C28H24F3NO6
Molecular weight
527.495000
Exact mass
527.155572
XLogP
5.9881
TPSA
86.9900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
BWTOBMCYVACNJZ-KRWDZBQOSA-N
SMILES
COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
Aliases
BDBM50157936 (preferred) Mrl20 (source_name) BDBM50157936 (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:BDBM50157936 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157936 Open - 10.1016/j.bmcl.2004.10.068; 10.1016/j.ejmech.2019.05.012 PMID: 15603954; 31112893
PubChem CID10143056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047061/BDB047061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047061/BDB047061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047061/BDB047061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047061/BDB047061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047061/BDB047061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157936 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2004.10.068
PMID: 15603954 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157936 EC50 2 nM Very high DOI: 10.1016/j.ejmech.2019.05.012
PMID: 31112893 		1