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BDBM50516030

E3L058749
Internal ID: BDB058749
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058749/BDB058749.sdf
Basic Properties
Compound ID
E3L058749
Internal ID
BDB058749
Molecular formula
C25H21NO4
Molecular weight
399.446000
Exact mass
399.147058
XLogP
5.3698
TPSA
79.5300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 3799.00000000 nM
2 activity record(s) imported
InChIKey
ZUVKVOQUSMLYQL-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12
Aliases
BDBM50516030 (preferred) 1-[[4-(2-Carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (source_name) BDBM50516030 (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:BDBM50516030 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516030 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155557717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058749/BDB058749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058749/BDB058749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058749/BDB058749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058749/BDB058749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058749/BDB058749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516030 IC50 4866 nM Low DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516030 Ki 3799 nM Low DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1