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BDBM50361342

E3L054010
Internal ID: BDB054010
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054010/BDB054010.sdf
Basic Properties
Compound ID
E3L054010
Internal ID
BDB054010
Molecular formula
C22H27ClF3N3O5S
Molecular weight
537.988000
Exact mass
537.131204
XLogP
4.1341
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
35 / 2
Activity summary
EC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
NFHYBQJAQCWDED-VOTSOKGWSA-N
SMILES
COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
Aliases
BDBM50361342 (preferred) (2E)-3-[1-[2-chloro-4-(trifluoromethyl)benzyl]-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-[(3-methylbutyl)sulfonyl]acrylamide (source_name) BDBM50361342 (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:BDBM50361342 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361342 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361342 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57396782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054010/BDB054010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054010/BDB054010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054010/BDB054010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054010/BDB054010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054010/BDB054010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361342 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:BDBM50361342 EC50 9 nM Very high DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1