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BDBM50619127

E3L063472
Internal ID: BDB063472
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063472/BDB063472.sdf
Basic Properties
Compound ID
E3L063472
Internal ID
BDB063472
Molecular formula
C14H14ClN3O2S
Molecular weight
323.805000
Exact mass
323.049525
XLogP
4.4016
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 320.00000000 nM
4 activity record(s) imported
InChIKey
CWEBRGCEIMHMHT-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(Cl)nc(CSC(=O)O)n2)c1C
Aliases
BDBM50619127 (preferred) [4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]methylsulfanylformic acid (source_name) BDBM50619127 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50619127 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619127 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID172456715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(Cl)nc(CSC(=O)O)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063472/BDB063472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063472/BDB063472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063472/BDB063472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063472/BDB063472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063472/BDB063472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619127 EC50 780 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619127 EC50 1620 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619127 EC50 630 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619127 EC50 320 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1