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Anthranilic acid deriv., 28

E3L001197
Internal ID: BDB001197
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001197/BDB001197.sdf
Basic Properties
Compound ID
E3L001197
Internal ID
BDB001197
Molecular formula
C24H20N2O6S
Molecular weight
464.499000
Exact mass
464.104207
XLogP
4.1458
TPSA
114.7000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3981.00000000 nM
4 activity record(s) imported
InChIKey
JRLWCVYDISBEGH-UHFFFAOYSA-N
SMILES
COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1
Aliases
BDBM28690 (preferred) Anthranilic acid deriv., 28 (source_name) BDBM28690 (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:BDBM28690 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28690 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28690 Open - 10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem CID25263382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001197/BDB001197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001197/BDB001197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001197/BDB001197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001197/BDB001197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001197/BDB001197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28690 IC50 3981 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28690 IC50 3981 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28690 IC50 7943 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28690 IC50 7943 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1