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BDBM50516037

E3L058756
Internal ID: BDB058756
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058756/BDB058756.sdf
Basic Properties
Compound ID
E3L058756
Internal ID
BDB058756
Molecular formula
C34H30N2O6
Molecular weight
562.622000
Exact mass
562.210387
XLogP
6.0650
TPSA
117.8600
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
PAYWDUGQKGTLOV-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(OCC(=O)O)c3)cc12
Aliases
BDBM50516037 (preferred) 2-[4-[[5-[[3-(Carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50516037 (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:BDBM50516037 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516037 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155516784 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)NCc3cccc(OCC(=O)O)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058756/BDB058756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058756/BDB058756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058756/BDB058756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058756/BDB058756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058756/BDB058756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516037 IC50 66 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516037 Ki 52 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1