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BDBM50385181

E3L054729
Internal ID: BDB054729
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054729/BDB054729.sdf
Basic Properties
Compound ID
E3L054729
Internal ID
BDB054729
Molecular formula
C26H25F3N2O4
Molecular weight
486.490000
Exact mass
486.176642
XLogP
6.0941
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
SNELYVVCHDOVFP-HSZRJFAPSA-N
SMILES
CCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
Aliases
BDBM50385181 (preferred) (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propoxypropanoic acid (source_name) BDBM50385181 (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:BDBM50385181 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385181 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385181 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID70696490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054729/BDB054729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054729/BDB054729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054729/BDB054729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054729/BDB054729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054729/BDB054729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385181 IC50 40 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385181 IC50 400 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1