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BDBM50203462

E3L048417
Internal ID: BDB048417
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048417/BDB048417.sdf
Basic Properties
Compound ID
E3L048417
Internal ID
BDB048417
Molecular formula
C24H17ClF3N3O4
Molecular weight
503.864000
Exact mass
503.085968
XLogP
5.8900
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
PRFOAGMHUSKCKE-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc2c(c1)c(Oc1c(Cl)cccc1C(F)(F)F)nn2-c1ccc(C(=O)O)cc1
Aliases
BDBM50203462 (preferred) 4-[3-[2-Chloranyl-6-(Trifluoromethyl)phenoxy]-5-(Dimethylcarbamoyl)indazol-1-Yl]benzoic Acid (source_name) BDBM50203462 (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:BDBM50203462 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50203462 Open - 10.1016/j.bmcl.2016.10.023 PMID: 27815118
PubChem CID122235238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc2c(c1)c(Oc1c(Cl)cccc1C(F)(F)F)nn2-c1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048417/BDB048417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048417/BDB048417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048417/BDB048417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048417/BDB048417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048417/BDB048417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50203462 Kd 4000 nM Low DOI: 10.1016/j.bmcl.2016.10.023
PMID: 27815118 		1