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BDBM50296707

E3L051328
Internal ID: BDB051328
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051328/BDB051328.sdf
Basic Properties
Compound ID
E3L051328
Internal ID
BDB051328
Molecular formula
C32H35N5O4
Molecular weight
553.663000
Exact mass
553.268905
XLogP
4.9465
TPSA
114.0400
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 4460.00000000 nM
1 activity record(s) imported
InChIKey
MSAVXZXUNVFVGT-UHFFFAOYSA-N
SMILES
Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1
Aliases
BDBM50296707 (preferred) 3-{4-{2-Amino-6-[4-(3-methyl-benzyl)-piperazin-1-yl]-pyrimidin-4-yloxy}-phenyl}-2-methyl-2-phenoxy-propionic acid (source_name) BDBM50296707 (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:BDBM50296707 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296707 Open - 10.1016/j.bmc.2009.05.082 PMID: 19574056
PubChem CID25261937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051328/BDB051328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051328/BDB051328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051328/BDB051328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051328/BDB051328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051328/BDB051328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50296707 EC50 4460 nM Low DOI: 10.1016/j.bmc.2009.05.082
PMID: 19574056 		1