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BDBM50382327

E3L054628
Internal ID: BDB054628
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054628/BDB054628.sdf
Basic Properties
Compound ID
E3L054628
Internal ID
BDB054628
Molecular formula
C23H16Cl3N3O2
Molecular weight
472.759000
Exact mass
471.030810
XLogP
6.7658
TPSA
67.1500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 887.00000000 nM
2 activity record(s) imported
InChIKey
KBDDMDHJOCKTJB-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
Aliases
BDBM50382327 (preferred) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxyphenyl)-4-methylpyrazole-3-carboxamide (source_name) BDBM50382327 (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:BDBM50382327 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382327 Open - 10.1021/ml200091q PMID: 24936232
PubChem CID70693933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054628/BDB054628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054628/BDB054628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054628/BDB054628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054628/BDB054628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054628/BDB054628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50382327 EC50 989 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50382327 EC50 887 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1