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BDBM50239360

E3L049441
Internal ID: BDB049441
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049441/BDB049441.sdf
Basic Properties
Compound ID
E3L049441
Internal ID
BDB049441
Molecular formula
C21H11BrCl2F2N2O3S
Molecular weight
560.203000
Exact mass
557.901887
XLogP
7.1754
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 131.00000000 nM
1 activity record(s) imported
InChIKey
IMNDKCZZKHFDEJ-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F
Aliases
BDBM50239360 (preferred) 4-Bromo-N-{3,5-Dichloro-4-[(Quinolin-3-Yl)oxy]phenyl}-2,5-Difluorobenzene-1-Sulfonamide (source_name) BDBM50239360 (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:BDBM50239360 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239360 Open - 10.1021/acs.jmedchem.6b01727 PMID: 28485590
PubChem CID126970815 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)c1cc(F)c(Br)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049441/BDB049441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049441/BDB049441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049441/BDB049441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049441/BDB049441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049441/BDB049441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50239360 EC50 131 nM Moderate DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1