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BDBM50168557

E3L047267
Internal ID: BDB047267
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047267/BDB047267.sdf
Basic Properties
Compound ID
E3L047267
Internal ID
BDB047267
Molecular formula
C24H29ClO5
Molecular weight
432.944000
Exact mass
432.170352
XLogP
5.5547
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 6.00000000 nM
6 activity record(s) imported
InChIKey
LSWSHDRNBQEKKN-XMMPIXPASA-N
SMILES
CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
Aliases
BDBM50168557 (preferred) (R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168557 (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:BDBM50168557 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168557 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168557 Open - 10.1016/j.bmcl.2005.05.028; 10.1016/j.bmc.2012.04.005 PMID: 15950464; 22564380
PubChem CID10137693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047267/BDB047267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047267/BDB047267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047267/BDB047267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047267/BDB047267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047267/BDB047267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168557 IC50 16 nM High DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168557 IC50 16 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168557 EC50 6 nM Very high DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168557 IC50 3000 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168557 IC50 3000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168557 EC50 500 nM Moderate DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1