< Back to small molecule database

BDBM50361286

E3L053989
Internal ID: BDB053989
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053989/BDB053989.sdf
Basic Properties
Compound ID
E3L053989
Internal ID
BDB053989
Molecular formula
C29H40N2O5
Molecular weight
496.648000
Exact mass
496.293722
XLogP
5.9721
TPSA
92.8700
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XGFUSEMJOOJECK-OXXZUKKGSA-N
SMILES
CCCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
Aliases
BDBM50361286 (preferred) (3S)-2-hexanoyl-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (source_name) BDBM50361286 (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:BDBM50361286 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361286 Open - 10.1016/j.bmc.2011.11.035 PMID: 22197396
PubChem CID57396974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053989/BDB053989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053989/BDB053989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053989/BDB053989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053989/BDB053989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053989/BDB053989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361286 EC50 20 nM High DOI: 10.1016/j.bmc.2011.11.035
PMID: 22197396 		1