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BDBM50361365

E3L054033
Internal ID: BDB054033
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054033/BDB054033.sdf
Basic Properties
Compound ID
E3L054033
Internal ID
BDB054033
Molecular formula
C25H28Cl2N2O5
Molecular weight
507.414000
Exact mass
506.137527
XLogP
5.6727
TPSA
82.8100
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
KEUHGGAIQSDJNM-UHFFFAOYSA-N
SMILES
COc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
Aliases
BDBM50361365 (preferred) 2-[2-[3-[1-[(2,4-Dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid (source_name) BDBM50361365 (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:BDBM50361365 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361365 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID11555240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054033/BDB054033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054033/BDB054033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054033/BDB054033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054033/BDB054033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054033/BDB054033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361365 EC50 2.3 nM Very high DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1