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PF-06471553

E3L046018
Internal ID: BDB046018
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046018/BDB046018.sdf
Basic Properties
Compound ID
E3L046018
Internal ID
BDB046018
Molecular formula
C23H25N5O4S
Molecular weight
467.551000
Exact mass
467.162725
XLogP
2.8974
TPSA
106.4200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
GRXCLNMCJWKTAT-UHFFFAOYSA-N
SMILES
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
Aliases
BDBM50117665 (preferred) PF-06471553 (source_name) BDBM50117665 (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:BDBM50117665 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50117665 Open - 10.1021/acs.jmedchem.5b01008 PMID: 26258602
PubChem CID122189255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046018/BDB046018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046018/BDB046018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046018/BDB046018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046018/BDB046018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046018/BDB046018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50117665 IC50 4000 nM Low DOI: 10.1021/acs.jmedchem.5b01008
PMID: 26258602 		1