< Back to small molecule database

BDBM50173349

E3L047440
Internal ID: BDB047440
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047440/BDB047440.sdf
Basic Properties
Compound ID
E3L047440
Internal ID
BDB047440
Molecular formula
C26H21ClF3NO3
Molecular weight
487.905000
Exact mass
487.116206
XLogP
8.0907
TPSA
51.4600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
FOQAEWTVZXSVMU-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)cc32)cc1
Aliases
BDBM50173349 (preferred) 1-(4-tert-Butyl-phenyl)-6-chloro-3-(3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid (source_name) BDBM50173349 (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:BDBM50173349 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173349 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173349 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)cc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047440/BDB047440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047440/BDB047440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047440/BDB047440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047440/BDB047440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047440/BDB047440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173349 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173349 IC50 27 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173349 EC50 106 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1