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BDBM50173369

E3L047460
Internal ID: BDB047460
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047460/BDB047460.sdf
Basic Properties
Compound ID
E3L047460
Internal ID
BDB047460
Molecular formula
C27H24F3NO4
Molecular weight
483.486000
Exact mass
483.165743
XLogP
7.4459
TPSA
60.6900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
ZCOIULDIACLZDQ-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
Aliases
BDBM50173369 (preferred) 1-(4-tert-Butyl-phenyl)-5-methoxy-3-(3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid (source_name) BDBM50173369 (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:BDBM50173369 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173369 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173369 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047460/BDB047460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047460/BDB047460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047460/BDB047460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047460/BDB047460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047460/BDB047460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173369 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:BDBM50173369 IC50 39 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1