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Anthranilic acid deriv., 11

E3L001179
Internal ID: BDB001179
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001179/BDB001179.sdf
Basic Properties
Compound ID
E3L001179
Internal ID
BDB001179
Molecular formula
C24H21ClN2O6S
Molecular weight
500.960000
Exact mass
500.080885
XLogP
4.0461
TPSA
113.0100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 5012.00000000 nM
4 activity record(s) imported
InChIKey
VSJKLRGRUBVDOK-UHFFFAOYSA-N
SMILES
COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
Aliases
BDBM28672 (preferred) Anthranilic acid deriv., 11 (source_name) BDBM28672 (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:BDBM28672 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28672 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28672 Open - 10.1016/j.bmcl.2008.08.011; 10.1016/j.bmc.2012.04.005 PMID: 18722772; 22564380
PubChem CID25263366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001179/BDB001179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001179/BDB001179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001179/BDB001179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001179/BDB001179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001179/BDB001179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28672 IC50 7943 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28672 IC50 7943 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28672 IC50 5012 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28672 IC50 5012 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1