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BDBM50471997

E3L057518
Internal ID: BDB057518
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057518/BDB057518.sdf
Basic Properties
Compound ID
E3L057518
Internal ID
BDB057518
Molecular formula
C28H26N2O4S
Molecular weight
486.593000
Exact mass
486.161328
XLogP
5.4118
TPSA
88.5200
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 141.00000000 nM
4 activity record(s) imported
InChIKey
RLEAWABYZLHNEG-VWLOTQADSA-N
SMILES
Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
Aliases
BDBM50471997 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50471997 (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:BDBM50471997 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471997 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10528951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057518/BDB057518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057518/BDB057518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057518/BDB057518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057518/BDB057518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057518/BDB057518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471997 EC50 759 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471997 EC50 324 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471997 Ki 141 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		2 source records