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BDBM50244348

E3L049577
Internal ID: BDB049577
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049577/BDB049577.sdf
Basic Properties
Compound ID
E3L049577
Internal ID
BDB049577
Molecular formula
C21H21ClN2O5S
Molecular weight
448.928000
Exact mass
448.085970
XLogP
3.7676
TPSA
88.8400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
QUNCJBGXLCSCJY-UHFFFAOYSA-N
SMILES
CN1CCOc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc21
Aliases
BDBM50244348 (preferred) 4-[5-Chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]indol-2-yl]butanoic acid (source_name) BDBM50244348 (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:BDBM50244348 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244348 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244348 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID137647253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCOc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049577/BDB049577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049577/BDB049577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049577/BDB049577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049577/BDB049577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049577/BDB049577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244348 EC50 410 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244348 EC50 16 nM High DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1