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BDBM50503124

E3L058107
Internal ID: BDB058107
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058107/BDB058107.sdf
Basic Properties
Compound ID
E3L058107
Internal ID
BDB058107
Molecular formula
C28H22ClFN4O4
Molecular weight
532.959000
Exact mass
532.131361
XLogP
5.4117
TPSA
94.6500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
EC50 unknown 4.50000000 nM
2 activity record(s) imported
InChIKey
ZIUZEZVWWPZBBQ-MFKUBSTISA-N
SMILES
COCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50503124 (preferred) 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50503124 (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:BDBM50503124 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503124 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
PubChem CID136591535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058107/BDB058107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058107/BDB058107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058107/BDB058107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058107/BDB058107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058107/BDB058107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503124 EC50 7.3 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503124 EC50 4.5 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1