BDBM50027655 CHEBI:5847::Raltitrexed::Tomudex::US9422297, Raltitrexed::ZD-16::ZD-1694

SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N

Data  21 IC50

PDB links: 15 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50027655   

TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University Of The Holy Ghost

US Patent
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  2.90E+4nMAssay Description:Inhibition of various kinase enzyme.More data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University Of The Holy Ghost

US Patent
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  9nMAssay Description:Inhibition of Thymidylate synthase (unknown origin)More data for this Ligand-Target Pair
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  100nMAssay Description:Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltite...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  746nMAssay Description:Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  22nMAssay Description:Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-bl...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor alpha(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.00E+3nMAssay Description:Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor alpha(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  15nMAssay Description:Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReduced folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  6.30nMAssay Description:Inhibition of RFC (unknown origin) expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPolyunsaturated fatty acid lipoxygenase ALOX15B(Rattus norvegicus)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  380nMAssay Description:Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  746nMAssay Description:Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor alpha(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  15nMAssay Description:Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor alpha(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50: >1.00E+3nMAssay Description:Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProton-coupled folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  100nMAssay Description:Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell viabi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetFolate receptor beta(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  22nMAssay Description:Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReduced folate transporter(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  6.30nMAssay Description:Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
Panjab University

Curated by ChEMBL
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  9nMAssay Description:Inhibition of DHFR (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetThymidylate synthase(Escherichia coli)
Duquesne University Of The Holy Ghost

US Patent
LigandPNGBDBM50027655(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)
Affinity DataIC50:  2.30E+3nMAssay Description:Inhibition of various kinase enzyme.More data for this Ligand-Target Pair