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BDBM50469399

E3L057457
Internal ID: BDB057457
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057457/BDB057457.sdf
Basic Properties
Compound ID
E3L057457
Internal ID
BDB057457
Molecular formula
C32H31N5O5
Molecular weight
565.630000
Exact mass
565.232519
XLogP
4.3069
TPSA
135.2700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
EC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
AYUWEBLWVHNGJE-TURZUDJPSA-N
SMILES
CCCc1nc2c(C(=O)NCCO)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469399 (preferred) N-(2-hydroxyethyl)-1-[[(11E)-11-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]-2-propylbenzimidazole-4-carboxamide (source_name) BDBM50469399 (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:BDBM50469399 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469399 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID136376567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C(=O)NCCO)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057457/BDB057457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057457/BDB057457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057457/BDB057457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057457/BDB057457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057457/BDB057457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469399 EC50 57 nM High DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1