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BDBM50239350

E3L049431
Internal ID: BDB049431
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049431/BDB049431.sdf
Basic Properties
Compound ID
E3L049431
Internal ID
BDB049431
Molecular formula
C22H12BrCl2F3N2O4S
Molecular weight
608.219000
Exact mass
605.903030
XLogP
7.7958
TPSA
77.5200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
TZHHLYZBEGRYMV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1OC(F)(F)F
Aliases
BDBM50239350 (preferred) 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide (source_name) BDBM50239350 (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:BDBM50239350 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239350 Open - 10.1021/acs.jmedchem.6b01727 PMID: 28485590
PubChem CID137659090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1OC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049431/BDB049431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049431/BDB049431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049431/BDB049431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049431/BDB049431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049431/BDB049431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50239350 EC50 4 nM Very high DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1