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BDBM50361364

E3L054032
Internal ID: BDB054032
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054032/BDB054032.sdf
Basic Properties
Compound ID
E3L054032
Internal ID
BDB054032
Molecular formula
C16H18Cl2N2O3
Molecular weight
357.237000
Exact mass
356.069448
XLogP
4.0426
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
FBAMKBHEKHBEID-UHFFFAOYSA-N
SMILES
CC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
Aliases
BDBM50361364 (preferred) 3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanoic acid (source_name) BDBM50361364 (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:BDBM50361364 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361364 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57395027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054032/BDB054032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054032/BDB054032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054032/BDB054032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054032/BDB054032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054032/BDB054032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361364 EC50 500 nM Moderate DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1