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BDBM50050550

E3L044937
Internal ID: BDB044937
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044937/BDB044937.sdf
Basic Properties
Compound ID
E3L044937
Internal ID
BDB044937
Molecular formula
C36H42N2O4
Molecular weight
566.742000
Exact mass
566.314458
XLogP
6.6587
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 7
Activity summary
Kd unknown 0.11000000 nM
2 activity record(s) imported
InChIKey
GRIHSHBOOIEZBN-YQNGJPPUSA-N
SMILES
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
Aliases
BDBM50050550 (preferred) (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (source_name) BDBM50050550 (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:BDBM50050550 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50050550 Open - 10.1016/j.bmcl.2014.06.023 PMID: 25017035
PubChem CID118708443 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(N2C3CC4CC(C3)CC2C4)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044937/BDB044937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044937/BDB044937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044937/BDB044937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044937/BDB044937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044937/BDB044937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050550 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:BDBM50050550 Kd 0.11 nM Very high DOI: 10.1016/j.bmcl.2014.06.023
PMID: 25017035 		1