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BDBM50239351

E3L049432
Internal ID: BDB049432
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049432/BDB049432.sdf
Basic Properties
Compound ID
E3L049432
Internal ID
BDB049432
Molecular formula
C21H12BrCl3N2O3S
Molecular weight
558.668000
Exact mass
555.881758
XLogP
7.5506
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
ZZWDPPPPDLGPEB-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1Cl
Aliases
BDBM50239351 (preferred) 4-bromo-2-chloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide (source_name) BDBM50239351 (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:BDBM50239351 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239351 Open - 10.1021/acs.jmedchem.6b01727 PMID: 28485590
PubChem CID137645369 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)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049432/BDB049432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049432/BDB049432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049432/BDB049432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049432/BDB049432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049432/BDB049432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50239351 EC50 134 nM Moderate DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1