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BDBM50050554

E3L044941
Internal ID: BDB044941
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044941/BDB044941.sdf
Basic Properties
Compound ID
E3L044941
Internal ID
BDB044941
Molecular formula
C36H46N2O4
Molecular weight
570.774000
Exact mass
570.345758
XLogP
7.1539
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
CTTGJGHAKDHCCV-GDLZYMKVSA-N
SMILES
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1
Aliases
BDBM50050554 (preferred) (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid (source_name) BDBM50050554 (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:BDBM50050554 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50050554 Open - 10.1016/j.bmcl.2014.06.023 PMID: 25017035
PubChem CID118708440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044941/BDB044941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044941/BDB044941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044941/BDB044941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044941/BDB044941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044941/BDB044941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050554 EC50 2.2 nM Very high DOI: 10.1016/j.bmcl.2014.06.023
PMID: 25017035 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050554 Kd 0.4 nM Very high DOI: 10.1016/j.bmcl.2014.06.023
PMID: 25017035 		1