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BDBM50296704

E3L051325
Internal ID: BDB051325
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051325/BDB051325.sdf
Basic Properties
Compound ID
E3L051325
Internal ID
BDB051325
Molecular formula
C31H33N5O4
Molecular weight
539.636000
Exact mass
539.253255
XLogP
4.6381
TPSA
114.0400
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 6620.00000000 nM
1 activity record(s) imported
InChIKey
VHFPYVLKEYFCHH-UHFFFAOYSA-N
SMILES
CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
Aliases
BDBM50296704 (preferred) 3-{4-[2-Amino-6-(4-benzyl-piperazin-1-yl)-pyrimidin-4-yloxy]-phenyl}-2-methyl-2-phenoxy-propionic acid (source_name) BDBM50296704 (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:BDBM50296704 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296704 Open - 10.1016/j.bmc.2009.05.082 PMID: 19574056
PubChem CID25227445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051325/BDB051325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051325/BDB051325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051325/BDB051325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051325/BDB051325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051325/BDB051325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50296704 EC50 6620 nM Low DOI: 10.1016/j.bmc.2009.05.082
PMID: 19574056 		1