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Anthranilic acid deriv., 7

E3L001176
Internal ID: BDB001176
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001176/BDB001176.sdf
Basic Properties
Compound ID
E3L001176
Internal ID
BDB001176
Molecular formula
C24H19F3N2O5S
Molecular weight
504.486000
Exact mass
504.096677
XLogP
4.4029
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1585.00000000 nM
4 activity record(s) imported
InChIKey
BUDAGVDXUKCPGF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
Aliases
BDBM28669 (preferred) Anthranilic acid deriv., 7 (source_name) BDBM28669 (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:BDBM28669 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28669 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28669 Open - 10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem CID25263363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001176/BDB001176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001176/BDB001176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001176/BDB001176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001176/BDB001176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001176/BDB001176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28669 IC50 1585 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28669 IC50 1585 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28669 IC50 3162 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28669 IC50 3162 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1