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BDBM50207275

E3L048496
Internal ID: BDB048496
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048496/BDB048496.sdf
Basic Properties
Compound ID
E3L048496
Internal ID
BDB048496
Molecular formula
C25H12F12N8S3
Molecular weight
748.604000
Exact mass
748.015544
XLogP
9.1463
TPSA
108.9200
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
48 / 5
Activity summary
EC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
JKYWPZWZTJZXEG-UHFFFAOYSA-N
SMILES
CSc1nc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)cc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)n1
Aliases
BDBM50207275 (preferred) 4,6-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (source_name) BDBM50207275 (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:BDBM50207275 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207275 Open - 10.1016/j.ejmech.2016.07.072 PMID: 27560282
PubChem CID2746797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)cc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048496/BDB048496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048496/BDB048496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048496/BDB048496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048496/BDB048496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048496/BDB048496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207275 EC50 5400 nM Low DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1