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BDBM50031334

E3L044678
Internal ID: BDB044678
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044678/BDB044678.sdf
Basic Properties
Compound ID
E3L044678
Internal ID
BDB044678
Molecular formula
C32H50O4
Molecular weight
498.748000
Exact mass
498.370910
XLogP
5.8048
TPSA
69.9200
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
NASVOPQXWLOMMT-QOOSENOVSA-N
SMILES
C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]21
Aliases
BDBM50031334 (preferred) (1R,2S,4aR,5R,8R,8aS)-8-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol (source_name) BDBM50031334 (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:BDBM50031334 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50031334 Open - 10.1021/np500605v PMID: 25333853
PubChem CID101889827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044678/BDB044678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044678/BDB044678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044678/BDB044678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044678/BDB044678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044678/BDB044678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50031334 EC50 2000 nM Low DOI: 10.1021/np500605v
PMID: 25333853 		1