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BDBM20000

E3L000434
Internal ID: BDB000434
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000434/BDB000434.sdf
Basic Properties
Compound ID
E3L000434
Internal ID
BDB000434
Molecular formula
C32H24F3NO3
Molecular weight
527.542000
Exact mass
527.170828
XLogP
7.7175
TPSA
59.4200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 680.00000000 nM
1 activity record(s) imported
InChIKey
VXHRQVMQVYQGQG-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
Aliases
BDBM20000 (preferred) Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]- (source_name) BDBM20000 (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:BDBM20000 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM20000 Open - 10.1016/j.bmcl.2007.11.013 PMID: 18023179
PubChem CID11627859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000434/BDB000434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000434/BDB000434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000434/BDB000434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000434/BDB000434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000434/BDB000434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM20000 EC50 680 nM Moderate DOI: 10.1016/j.bmcl.2007.11.013
PMID: 18023179 		1