< Back to small molecule database

BDBM50296705

E3L051326
Internal ID: BDB051326
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051326/BDB051326.sdf
Basic Properties
Compound ID
E3L051326
Internal ID
BDB051326
Molecular formula
C35H35N5O4
Molecular weight
589.696000
Exact mass
589.268905
XLogP
5.7913
TPSA
114.0400
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
EC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
RQJLZUFGGONNPD-UHFFFAOYSA-N
SMILES
CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc5ccccc45)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
Aliases
BDBM50296705 (preferred) 3-{4-[2-Amino-6-(4-(naphthalen-1-ylmethyl)-piperazin-1-yl)-pyrimidin-4-yloxy]-phenyl}-2-methyl-2-phenoxypropionic acid (source_name) BDBM50296705 (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:BDBM50296705 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296705 Open - 10.1016/j.bmc.2009.05.082 PMID: 19574056
PubChem CID25261785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc5ccccc45)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051326/BDB051326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051326/BDB051326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051326/BDB051326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051326/BDB051326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051326/BDB051326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50296705 EC50 3500 nM Low DOI: 10.1016/j.bmc.2009.05.082
PMID: 19574056 		1