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BDBM50157919

E3L047044
Internal ID: BDB047044
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047044/BDB047044.sdf
Basic Properties
Compound ID
E3L047044
Internal ID
BDB047044
Molecular formula
C29H26F3NO6
Molecular weight
541.522000
Exact mass
541.171222
XLogP
6.3782
TPSA
86.9900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
CHGUIFODGMMMKV-UHFFFAOYSA-N
SMILES
CCC(Oc1ccccc1Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc12)C(=O)O
Aliases
BDBM50157919 (preferred) 2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-butyric acid (source_name) BDBM50157919 (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:BDBM50157919 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157919 Open - 10.1016/j.bmcl.2004.10.068 PMID: 15603954
PubChem CID44388998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1ccccc1Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC(F)(F)F)cc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047044/BDB047044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047044/BDB047044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047044/BDB047044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047044/BDB047044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047044/BDB047044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157919 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2004.10.068
PMID: 15603954 		1