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Seimatopolide B

E3L054701
Internal ID: BDB054701
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054701/BDB054701.sdf
Basic Properties
Compound ID
E3L054701
Internal ID
BDB054701
Molecular formula
C18H32O4
Molecular weight
312.450000
Exact mass
312.230060
XLogP
3.5008
TPSA
66.7600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
22 / 1
Activity summary
EC50 unknown 11050.00000000 nM
1 activity record(s) imported
InChIKey
XPIVIEHYRXZHSQ-SRXSTOJXSA-N
SMILES
CCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1
Aliases
BDBM50384910 (preferred) Seimatopolide B (source_name) BDBM50384910 (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:BDBM50384910 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384910 Open - 10.1021/np200955z PMID: 22424300
PubChem CID57409556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054701/BDB054701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054701/BDB054701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054701/BDB054701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054701/BDB054701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054701/BDB054701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50384910 EC50 11050 nM Low DOI: 10.1021/np200955z
PMID: 22424300 		1