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BDBM50503130

E3L058113
Internal ID: BDB058113
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058113/BDB058113.sdf
Basic Properties
Compound ID
E3L058113
Internal ID
BDB058113
Molecular formula
C29H27N5O3
Molecular weight
493.567000
Exact mass
493.211390
XLogP
5.2882
TPSA
98.8300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 2194.00000000 nM
1 activity record(s) imported
InChIKey
YXINNNPWFIUDMC-ITYLOYPMSA-N
SMILES
CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)OCc1ncccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50503130 (preferred) 3-[(1Z)-1-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50503130 (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:BDBM50503130 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503130 Open - 10.1016/j.bmc.2019.115122 PMID: 31623970
PubChem CID155523890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)OCc1ncccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058113/BDB058113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058113/BDB058113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058113/BDB058113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058113/BDB058113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058113/BDB058113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50503130 EC50 2194 nM Low DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1