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BDBM50428855

E3L055790
Internal ID: BDB055790
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055790/BDB055790.sdf
Basic Properties
Compound ID
E3L055790
Internal ID
BDB055790
Molecular formula
C21H13Cl2FN2O3S
Molecular weight
463.317000
Exact mass
462.000797
XLogP
6.2738
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
ZTGVHNBZFLSODQ-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(F)c1)c1ccc(Cl)cc1Cl
Aliases
BDBM50428855 (preferred) 2,4-dichloro-N-(3-fluoro-4-quinolin-3-yloxyphenyl)benzenesulfonamide (source_name) BDBM50428855 (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:BDBM50428855 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428855 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(F)c1)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055790/BDB055790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055790/BDB055790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055790/BDB055790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055790/BDB055790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055790/BDB055790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428855 IC50 40 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1