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BDBM50503121

E3L058104
Internal ID: BDB058104
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058104/BDB058104.sdf
Basic Properties
Compound ID
E3L058104
Internal ID
BDB058104
Molecular formula
C29H22ClFN4O3
Molecular weight
528.971000
Exact mass
528.136446
XLogP
6.1427
TPSA
85.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
EC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
WCVHNSAVEPWGCQ-CVKSISIWSA-N
SMILES
C/C(=C1/c2ccc(Cc3c(C4CC4)nc4cc(Cl)ccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
Aliases
BDBM50503121 (preferred) 3-[(1E)-1-[8-[(7-chloro-2-cyclopropylimidazo[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) BDBM50503121 (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:BDBM50503121 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503121 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
PubChem CID136591583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C1/c2ccc(Cc3c(C4CC4)nc4cc(Cl)ccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058104/BDB058104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058104/BDB058104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058104/BDB058104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058104/BDB058104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058104/BDB058104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503121 EC50 1.4 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503121 EC50 3.6 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1