BDBM50393639 CHEMBL2158682

SMILES c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI Key InChIKey=JBVKQLSCSCXKDY-UHFFFAOYSA-N

Data  2 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50393639   

TargetTrifunctional purine biosynthetic protein adenosine-3(Human)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50393639(CHEMBL2158682)
Affinity DataIC50: 2.03nMAssay Description:Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complet...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetProton-coupled folate transporter(Human)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50393639(CHEMBL2158682)
Affinity DataKi:  420nMpH: 5.5Assay Description:Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plotMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMed
TargetProton-coupled folate transporter(Human)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50393639(CHEMBL2158682)
Affinity DataKi:  3.07E+4nMpH: 6.8Assay Description:Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plotMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMed