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BDBM50193738

E3L048018
Internal ID: BDB048018
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048018/BDB048018.sdf
Basic Properties
Compound ID
E3L048018
Internal ID
BDB048018
Molecular formula
C31H22F6N2O4S
Molecular weight
632.582000
Exact mass
632.120448
XLogP
7.4249
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
FMVFQJHUJRZMPP-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1
Aliases
BDBM50193738 (preferred) 1-(3-(trifluoromethyl)benzyl)-5-(benzyloxy)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193738 (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:BDBM50193738 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193738 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048018/BDB048018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048018/BDB048018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048018/BDB048018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048018/BDB048018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048018/BDB048018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193738 IC50 770 nM Moderate DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1