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BDBM28663

E3L001170
Internal ID: BDB001170
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001170/BDB001170.sdf
Basic Properties
Compound ID
E3L001170
Internal ID
BDB001170
Molecular formula
C23H20N2O5S
Molecular weight
436.489000
Exact mass
436.109293
XLogP
3.3841
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7943.00000000 nM
2 activity record(s) imported
InChIKey
GYILVHHTCYNIOS-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
Aliases
BDBM28663 (preferred) 2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid (source_name) BDBM28663 (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:BDBM28663 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28663 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28663 Open - 10.1016/j.bmcl.2008.08.011 PMID: 18722772
PubChem CID24941254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001170/BDB001170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001170/BDB001170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001170/BDB001170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001170/BDB001170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001170/BDB001170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28663 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:BDBM28663 IC50 7943 nM Low DOI: 10.1016/j.bmcl.2008.08.011
PMID: 18722772 		1