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BDBM50273386

E3L050655
Internal ID: BDB050655
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050655/BDB050655.sdf
Basic Properties
Compound ID
E3L050655
Internal ID
BDB050655
Molecular formula
C24H20ClN3O2S
Molecular weight
449.963000
Exact mass
449.096476
XLogP
6.5616
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6200.00000000 nM
2 activity record(s) imported
InChIKey
KSKMNZFKRMRMDJ-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C
Aliases
BDBM50273386 (preferred) 2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid (source_name) BDBM50273386 (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:BDBM50273386 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273386 Open - 10.1016/j.bmcl.2014.06.077; 10.1016/j.bmcl.2010.03.008 PMID: 25037914; 20307981
PubChem CID11978569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050655/BDB050655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050655/BDB050655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050655/BDB050655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050655/BDB050655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050655/BDB050655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273386 IC50 6200 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273386 EC50 6200 nM Low DOI: 10.1016/j.bmcl.2010.03.008
PMID: 20307981 		1