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BDBM50176618

E3L047494
Internal ID: BDB047494
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047494/BDB047494.sdf
Basic Properties
Compound ID
E3L047494
Internal ID
BDB047494
Molecular formula
C27H31NO6
Molecular weight
465.546000
Exact mass
465.215138
XLogP
5.4293
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 84.00000000 nM
2 activity record(s) imported
InChIKey
JNDFJWWAPSRXSK-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(OC)c(OC)c4)oc3C)ccc21
Aliases
BDBM50176618 (preferred) 2-(5-(2-(2-(3,4-dimethoxyphenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176618 (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:BDBM50176618 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176618 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176618 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(OC)c(OC)c4)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047494/BDB047494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047494/BDB047494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047494/BDB047494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047494/BDB047494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047494/BDB047494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176618 EC50 1130 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176618 EC50 84 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1