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BDBM50088494

E3L045555
Internal ID: BDB045555
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045555/BDB045555.sdf
Basic Properties
Compound ID
E3L045555
Internal ID
BDB045555
Molecular formula
C24H27NO5S
Molecular weight
441.549000
Exact mass
441.160994
XLogP
4.3743
TPSA
84.8600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 302.00000000 nM
2 activity record(s) imported
InChIKey
GXPHKUHSUJUWKP-NTKDMRAZSA-N
SMILES
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2
Aliases
BDBM50088494 (preferred) (5R)-5-(4-{[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-YL]methoxy}benzyl)-1,3-thiazolidine-2,4-dione (source_name) BDBM50088494 (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:BDBM50088494 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50088494 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID9824580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045555/BDB045555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045555/BDB045555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045555/BDB045555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045555/BDB045555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045555/BDB045555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50088494 EC50 537 nM Moderate DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50088494 Ki 302 nM Moderate DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1