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BDBM50503116

E3L058099
Internal ID: BDB058099
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058099/BDB058099.sdf
Basic Properties
Compound ID
E3L058099
Internal ID
BDB058099
Molecular formula
C28H21ClFN5O3
Molecular weight
529.959000
Exact mass
529.131695
XLogP
5.6972
TPSA
98.8300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
EC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
NUPZFGWAEISNLL-OEAKJJBVSA-N
SMILES
C/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
Aliases
BDBM50503116 (preferred) 3-[(1E)-1-[8-[(4-chloro-2-cyclopropylimidazo[4,5-c]pyridin-1-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50503116 (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:BDBM50503116 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503116 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
PubChem CID155565380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058099/BDB058099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058099/BDB058099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058099/BDB058099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058099/BDB058099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058099/BDB058099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503116 EC50 22 nM High DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503116 EC50 24 nM High DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1