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BDBM50315667

E3L052235
Internal ID: BDB052235
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052235/BDB052235.sdf
Basic Properties
Compound ID
E3L052235
Internal ID
BDB052235
Molecular formula
C30H24ClN3O2S
Molecular weight
526.061000
Exact mass
525.127776
XLogP
8.2286
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
HSUVSHFOIBHSHP-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccc(-c4ccccc4)c4ccccc34)n2)c1C
Aliases
BDBM50315667 (preferred) 2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)-2-(4-phenylnaphthalen-1-yl)acetic acid (source_name) BDBM50315667 (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:BDBM50315667 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315667 Open - 10.1016/j.bmcl.2010.03.008 PMID: 20307981
PubChem CID46866189 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)c3ccc(-c4ccccc4)c4ccccc34)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052235/BDB052235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052235/BDB052235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052235/BDB052235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052235/BDB052235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052235/BDB052235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50315667 EC50 4500 nM Low DOI: 10.1016/j.bmcl.2010.03.008
PMID: 20307981 		1