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BDBM50168550

E3L047260
Internal ID: BDB047260
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047260/BDB047260.sdf
Basic Properties
Compound ID
E3L047260
Internal ID
BDB047260
Molecular formula
C29H37ClO5
Molecular weight
501.063000
Exact mass
500.232952
XLogP
7.4301
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 700.00000000 nM
4 activity record(s) imported
InChIKey
WDMMWNUGDTVAIZ-GDLZYMKVSA-N
SMILES
CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
Aliases
BDBM50168550 (preferred) (R)-7-{3-[2-Chloro-4-(4,4-dimethyl-cyclohexyl)-phenoxy]-propoxy}-2-ethyl-chroman-2-carboxylic acid (source_name) BDBM50168550 (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:BDBM50168550 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168550 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168550 Open - 10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem CID10207244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047260/BDB047260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047260/BDB047260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047260/BDB047260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047260/BDB047260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047260/BDB047260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168550 IC50 1700 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168550 EC50 700 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168550 IC50 5700 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168550 EC50 1400 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1