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BDBM50031335

E3L044679
Internal ID: BDB044679
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044679/BDB044679.sdf
Basic Properties
Compound ID
E3L044679
Internal ID
BDB044679
Molecular formula
C27H32O5
Molecular weight
436.548000
Exact mass
436.224974
XLogP
4.7962
TPSA
75.9900
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
32 / 1
Activity summary
EC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
OECWBZDIEAHTKW-LGDYLFJGSA-N
SMILES
C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1
Aliases
BDBM50031335 (preferred) [(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (source_name) BDBM50031335 (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:BDBM50031335 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50031335 Open - 10.1021/np500605v; 10.1021/acs.jnatprod.8b00439 PMID: 25333853; 30362739
PubChem CID101889829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044679/BDB044679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044679/BDB044679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044679/BDB044679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044679/BDB044679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044679/BDB044679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50031335 EC50 1200 nM Low DOI: 10.1021/acs.jnatprod.8b00439
PMID: 30362739 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50031335 EC50 2300 nM Low DOI: 10.1021/np500605v
PMID: 25333853 		1