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BDBM50157922

E3L047047
Internal ID: BDB047047
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047047/BDB047047.sdf
Basic Properties
Compound ID
E3L047047
Internal ID
BDB047047
Molecular formula
C26H22ClNO5
Molecular weight
463.917000
Exact mass
463.118650
XLogP
5.3544
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CZMXEBXOLTWIEN-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(Cc1cccc(OCC(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
Aliases
BDBM50157922 (preferred) {3-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-ylmethyl]-phenoxy}-acetic acid (source_name) BDBM50157922 (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:BDBM50157922 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157922 Open - 10.1016/j.bmcl.2004.10.068 PMID: 15603954
PubChem CID10183245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(Cc1cccc(OCC(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047047/BDB047047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047047/BDB047047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047047/BDB047047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047047/BDB047047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047047/BDB047047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157922 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2004.10.068
PMID: 15603954 		1