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BDBM50469400

E3L057458
Internal ID: BDB057458
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057458/BDB057458.sdf
Basic Properties
Compound ID
E3L057458
Internal ID
BDB057458
Molecular formula
C30H28N4O3
Molecular weight
492.579000
Exact mass
492.216141
XLogP
5.8932
TPSA
85.9400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
KWALRLFFHWLMRU-ZXVVBBHZSA-N
SMILES
CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469400 (preferred) 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one (source_name) BDBM50469400 (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:BDBM50469400 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469400 Open - 10.1021/acs.jmedchem.8b01200; 10.1016/j.bmc.2019.115122 PMID: 30351933; 31623970
PubChem CID135567387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C)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/BDB057458/BDB057458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057458/BDB057458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057458/BDB057458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057458/BDB057458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057458/BDB057458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469400 EC50 2.4 nM Very high DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469400 EC50 3.3 nM Very high DOI: 10.1016/j.bmc.2019.115122
PMID: 31623970 		1