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BDBM50611932

E3L063097
Internal ID: BDB063097
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063097/BDB063097.sdf
Basic Properties
Compound ID
E3L063097
Internal ID
BDB063097
Molecular formula
C20H30O6
Molecular weight
366.454000
Exact mass
366.204239
XLogP
2.5724
TPSA
93.0600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 630.00000000 nM
2 activity record(s) imported
InChIKey
KCJDQTLZAGPZQB-FBPJLDJHSA-N
SMILES
C[C@@H]1OC(=O)/C(=C\CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
Aliases
BDBM50611932 (preferred) (3E,4S,5S)-4-hydroxy-3-[(10Z)-10-[(4S,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one (source_name) BDBM50611932 (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:BDBM50611932 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611932 Open - 10.7270/Q2571H79 PMID: 31865018
PubChem CID156755189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1OC(=O)/C(=C\CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063097/BDB063097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063097/BDB063097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063097/BDB063097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063097/BDB063097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063097/BDB063097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611932 EC50 9190 nM Low DOI: 10.7270/Q2571H79
PMID: 31865018 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50611932 Ki 630 nM Moderate DOI: 10.7270/Q2571H79
PMID: 31865018 		1