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SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key InChIKey=QLSVPQAGJDLITE-HNNXBMFYSA-N

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50171513   

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

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataKi:  160nMAssay Description:Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measu...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2NG4V5FPubMed
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataKi:  220nMAssay Description:Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2NG4V5FPubMed
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataKi:  630nMAssay Description:Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetDihydrofolate reductase(Lactobacillus casei)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.10E+5nMpH: 7.4Assay Description:Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.70E+4nMpH: 7.4Assay Description:Inhibition of human thymidylate synthetase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed
TargetThymidylate synthase(Lactobacillus casei)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.00E+5nMpH: 7.4Assay Description:Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Mus musculus)
Wayne State University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 2.44E+3nMAssay Description:Inhibition of mouse recombinant GARFTaseMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24F1RNBPubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 18nMAssay Description:Inhibition of GARFTase in human KB cells assessed as inhibition of [14C]glycine incorporation into [14C]formylGAR in presence of azaserineMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24F1RNBPubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 12nMAssay Description:Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 9...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1nMAssay Description:Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetFolate receptor alpha(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 4.10nMAssay Description:Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 5.60nMAssay Description:Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth af...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 23nMAssay Description:Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growt...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetReduced folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.00E+3nMAssay Description:Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 9.70nMAssay Description:Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetReduced folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 304nMAssay Description:Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2M048QFPubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.90nMAssay Description:Inhibition of GARFTase in human KB cells expressing RFC/FR-alpha/PCFT assessed as decrease in incorporation of [14C(U)]-glycine into [14C]formyl GAR ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2NG4V5FPubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.70nMAssay Description:Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assayMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q29Z98G2PubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 2.40E+4nMpH: 7.4Assay Description:Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed
TargetTrifunctional purine biosynthetic protein adenosine-3(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by C...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q29Z98G2PubMed
TargetThymidylate synthase(Escherichia coli)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 1.80E+5nMpH: 7.4Assay Description:Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed
TargetDihydrofolate reductase(Escherichia coli)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50171513((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)copy SMILEScopy InChI
Affinity DataIC50: 2.20E+4nMpH: 7.4Assay Description:Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2RV0PF5PubMed