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BDBM50361340

E3L054008
Internal ID: BDB054008
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054008/BDB054008.sdf
Basic Properties
Compound ID
E3L054008
Internal ID
BDB054008
Molecular formula
C22H29ClF3N3O4S
Molecular weight
524.005000
Exact mass
523.151940
XLogP
4.9596
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 2
Activity summary
EC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
HDOPACYQZJBICA-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
Aliases
BDBM50361340 (preferred) 3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)propanamide (source_name) BDBM50361340 (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:BDBM50361340 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361340 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361340 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57391546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054008/BDB054008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054008/BDB054008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054008/BDB054008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054008/BDB054008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054008/BDB054008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361340 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361340 IC50 21 nM High DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361340 EC50 10 nM Very high DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1