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BDBM50315666

E3L052234
Internal ID: BDB052234
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052234/BDB052234.sdf
Basic Properties
Compound ID
E3L052234
Internal ID
BDB052234
Molecular formula
C25H22ClN3O2S
Molecular weight
463.990000
Exact mass
463.112126
XLogP
6.2459
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
MTEBXMPXGZSGGW-UHFFFAOYSA-N
SMILES
O=C(O)C(Sc1nc(Cl)cc(NCCCc2ccccc2)n1)c1cccc2ccccc12
Aliases
BDBM50315666 (preferred) 2-(4-Chloro-6-(3-phenylpropylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid (source_name) BDBM50315666 (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:BDBM50315666 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315666 Open - 10.1016/j.bmcl.2010.03.008 PMID: 20307981
PubChem CID46885590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Sc1nc(Cl)cc(NCCCc2ccccc2)n1)c1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052234/BDB052234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052234/BDB052234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052234/BDB052234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052234/BDB052234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052234/BDB052234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50315666 EC50 8900 nM Low DOI: 10.1016/j.bmcl.2010.03.008
PMID: 20307981 		1