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BDBM50239358

E3L049439
Internal ID: BDB049439
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049439/BDB049439.sdf
Basic Properties
Compound ID
E3L049439
Internal ID
BDB049439
Molecular formula
C22H15BrCl2N2O3S
Molecular weight
538.250000
Exact mass
535.936381
XLogP
7.2056
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
GBJDFEHJNKBPBF-UHFFFAOYSA-N
SMILES
Cc1cc(S(=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2)ccc1Br
Aliases
BDBM50239358 (preferred) 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-3-methylbenzenesulfonamide (source_name) BDBM50239358 (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:BDBM50239358 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239358 Open - 10.1021/acs.jmedchem.6b01727 PMID: 28485590
PubChem CID137640656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2)ccc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049439/BDB049439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049439/BDB049439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049439/BDB049439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049439/BDB049439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049439/BDB049439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50239358 EC50 600 nM Moderate DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1