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BDBM50044625

E3L044820
Internal ID: BDB044820
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044820/BDB044820.sdf
Basic Properties
Compound ID
E3L044820
Internal ID
BDB044820
Molecular formula
C14H22
Molecular weight
190.330000
Exact mass
190.172151
XLogP
4.3351
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 1930.00000000 nM
3 activity record(s) imported
InChIKey
NSBBNKZXPXCEKG-IJWDBEHRSA-N
SMILES
C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C
Aliases
BDBM50044625 (preferred) (1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (source_name) BDBM50044625 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50044625 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044625 Open - 10.1016/j.bmcl.2014.04.112 PMID: 24856059
PubChem CID11982685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044820/BDB044820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044820/BDB044820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044820/BDB044820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044820/BDB044820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044820/BDB044820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50044625 EC50 9580 nM Low DOI: 10.1016/j.bmcl.2014.04.112
PMID: 24856059 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50044625 EC50 3200 nM Low DOI: 10.1016/j.bmcl.2014.04.112
PMID: 24856059 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50044625 Kd 1930 nM Low DOI: 10.1016/j.bmcl.2014.04.112
PMID: 24856059 		1