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BDBM50334217

E3L052958
Internal ID: BDB052958
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052958/BDB052958.sdf
Basic Properties
Compound ID
E3L052958
Internal ID
BDB052958
Molecular formula
C24H23ClN2O5S
Molecular weight
486.977000
Exact mass
486.101621
XLogP
4.0923
TPSA
94.4700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 12000.00000000 nM
2 activity record(s) imported
InChIKey
JQXCBYDVKZBFFH-SNAWJCMRSA-N
SMILES
COc1ccc(C(=O)c2cc(C)cn2C/C=C/c2ccc(Cl)cc2C(=O)NS(C)(=O)=O)cc1
Aliases
BDBM50334217 (preferred) 5-chloro-2-(3-(2-(4-methoxybenzoyl)-4-methyl-1H-pyrrol-1-yl)prop-1-enyl)-N-(methylsulfonyl)benzamide (source_name) BDBM50334217 (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:BDBM50334217 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50334217 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334217 Open - 10.1016/j.bmcl.2010.11.032 PMID: 21130649
PubChem CID9806390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2cc(C)cn2C/C=C/c2ccc(Cl)cc2C(=O)NS(C)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052958/BDB052958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052958/BDB052958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052958/BDB052958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052958/BDB052958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052958/BDB052958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50334217 EC50 >90000 nM Low DOI: 10.1016/j.bmcl.2010.11.032
PMID: 21130649 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50334217 EC50 12000 nM Low DOI: 10.1016/j.bmcl.2010.11.032
PMID: 21130649 		1