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BDBM50382328

E3L054629
Internal ID: BDB054629
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054629/BDB054629.sdf
Basic Properties
Compound ID
E3L054629
Internal ID
BDB054629
Molecular formula
C29H26Cl3N3O4
Molecular weight
586.903000
Exact mass
585.098889
XLogP
7.7807
TPSA
82.4500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 743.00000000 nM
2 activity record(s) imported
InChIKey
RHTSHAPSXDVMKC-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
Aliases
BDBM50382328 (preferred) Ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate (source_name) BDBM50382328 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50382328 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382328 Open - 10.1021/ml200091q PMID: 24936232
PubChem CID53356799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054629/BDB054629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054629/BDB054629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054629/BDB054629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054629/BDB054629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054629/BDB054629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50382328 EC50 743 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50382328 EC50 856 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1