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BDBM50168554

E3L047264
Internal ID: BDB047264
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047264/BDB047264.sdf
Basic Properties
Compound ID
E3L047264
Internal ID
BDB047264
Molecular formula
C25H31ClO5
Molecular weight
446.971000
Exact mass
446.186002
XLogP
6.0438
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 4.00000000 nM
5 activity record(s) imported
InChIKey
CAQVFQUZLBQYOV-RUZDIDTESA-N
SMILES
CCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
Aliases
BDBM50168554 (preferred) (R)-7-{3-[2-Chloro-4-(1,1-dimethyl-propyl)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168554 (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:BDBM50168554 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50168554 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50168554 Open - 10.1016/j.bmcl.2005.05.028; 10.1016/j.bmc.2012.04.005 PMID: 15950464; 22564380
PubChem CID44388914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)c1ccc(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/BDB047264/BDB047264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047264/BDB047264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047264/BDB047264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047264/BDB047264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047264/BDB047264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168554 IC50 7 nM Very high DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168554 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50168554 EC50 4 nM Very high DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168554 IC50 14997 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50168554 IC50 15000 nM Low DOI: 10.1016/j.bmcl.2005.05.028
PMID: 15950464 		1