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BDBM50031336

E3L044680
Internal ID: BDB044680
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044680/BDB044680.sdf
Basic Properties
Compound ID
E3L044680
Internal ID
BDB044680
Molecular formula
C27H32O4
Molecular weight
420.549000
Exact mass
420.230060
XLogP
5.9404
TPSA
58.9200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
NQXRXJUTUMEEQI-VPXVCDLISA-N
SMILES
C=C[C@H]1OCc2cc3cc(OC)c(O)cc3c(C#C[C@@H](O)/C=C\CCCCCCC)c21
Aliases
BDBM50031336 (preferred) (1R)-1-ethenyl-9-[(Z,3S)-3-hydroxydodec-4-en-1-ynyl]-6-methoxy-1,3-dihydrobenzo[f][2]benzofuran-7-ol (source_name) BDBM50031336 (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:BDBM50031336 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50031336 Open - 10.1021/np500605v PMID: 25333853
PubChem CID101889828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@H]1OCc2cc3cc(OC)c(O)cc3c(C#C[C@@H](O)/C=C\CCCCCCC)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044680/BDB044680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044680/BDB044680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044680/BDB044680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044680/BDB044680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044680/BDB044680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50031336 EC50 1700 nM Low DOI: 10.1021/np500605v
PMID: 25333853 		1