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Anthranilic acid deriv., 2

E3L001171
Internal ID: BDB001171
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001171/BDB001171.sdf
Basic Properties
Compound ID
E3L001171
Internal ID
BDB001171
Molecular formula
C24H22N2O5S
Molecular weight
450.516000
Exact mass
450.124943
XLogP
3.6925
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FHGXQWVKVRXZHN-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O
Aliases
BDBM28664 (preferred) Anthranilic acid deriv., 2 (source_name) BDBM28664 (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:BDBM28664 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28664 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28664 Open - 10.1016/j.bmcl.2008.08.011 PMID: 18722772
PubChem CID25263358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001171/BDB001171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001171/BDB001171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001171/BDB001171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001171/BDB001171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001171/BDB001171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28664 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28664 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1