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BDBM50469403

E3L057461
Internal ID: BDB057461
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057461/BDB057461.sdf
Basic Properties
Compound ID
E3L057461
Internal ID
BDB057461
Molecular formula
C30H27N5O3
Molecular weight
505.578000
Exact mass
505.211390
XLogP
5.4936
TPSA
98.8300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
EC50 unknown 593.00000000 nM
1 activity record(s) imported
InChIKey
XSMYHXXXFIQLIX-TURZUDJPSA-N
SMILES
CCCc1nc(-c2ccncc2)cn1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469403 (preferred) 3-[(1E)-1-[8-[(2-propyl-4-pyridin-4-ylimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50469403 (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:BDBM50469403 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469403 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID136376580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2ccncc2)cn1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057461/BDB057461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057461/BDB057461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057461/BDB057461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057461/BDB057461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057461/BDB057461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469403 EC50 593 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1