BDBM18795 (2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid::CHEMBL225071::RTX::Raltitrexed::Tomudex::ZD1694

SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N

Data  1 KI  35 IC50

PDB links: 5 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 18795   

TargetThymidylate synthase(Mus musculus)
Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataKi:  418nMAssay Description:Compound was evaluated for inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells that overproduce thymidylate syntha...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  480nMAssay Description:Inhibition of Toxoplasma gondii thymidylate synthaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  2.30E+3nMpH: 7.4 T: 2°CAssay Description:DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Escherichia coli)
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  5.70E+3nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  380nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  900nMAssay Description:TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  900nMpH: 7.5 T: 2°CAssay Description:A tritium release assay was used to determin the in vitro inhibitory strengths of various compounds. The inhibitory potency of human TS was determin...More data for this Ligand-Target Pair
TargetThymidylate synthase(Mus musculus)
Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  670nMAssay Description:In vitro inhibition of the compound against L1210 thymidylate synthase (TS)More data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  676nMAssay Description:Inhibition of thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Mus musculus)
Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  670nMAssay Description:Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cellsMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  530nMAssay Description:The inhibitory concentration of compound was evaluated on Pneumocystis carini Thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  8.80E+3nMAssay Description:The inhibitory concentration of compound was evaluated on Lactobacillus casei thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  880nMAssay Description:The inhibitory concentration of compound was evaluated on Human thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  8.80E+3nMAssay Description:The inhibitory concentration of compound was evaluated on Streptococcus faecium thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  5.30E+3nMAssay Description:The inhibitory concentration of compound was evaluated on Escherichia coli thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  1.00E+3nMAssay Description:Inhibitory concentration against isolated Thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  8.00E+3nMAssay Description:Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  1.00E+4nMAssay Description:Inhibitory concentration against isolated Escherichia coli Thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Rattus norvegicus)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  900nMAssay Description:Inhibitory concentration against isolated rat thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  1.00E+3nMAssay Description:Compound was evaluated as inhibitor of human thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  1.00E+4nMAssay Description:Compound was evaluated as inhibitor of Escherichia coli thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  8.00E+3nMAssay Description:Compound was evaluated as inhibitor of Lactobacillus casei thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  380nMAssay Description:Inhibitory concentration against human thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Escherichia coli)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  5.70E+4nMAssay Description:Inhibitory concentration against Escherichia coli thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Escherichia coli)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  5.70E+3nMAssay Description:Inhibition of Escherichia coli thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  380nMAssay Description:Inhibition of human thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  260nMAssay Description:Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate after 20 mins...More data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  380nMAssay Description:Inhibition of human thymidylate synthase by spectrophotometric analysisMore data for this Ligand-Target Pair
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  2.30E+3nMpH: 7.4Assay Description:Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  2.10E+4nMpH: 7.4Assay Description:Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  900nMpH: 7.4Assay Description:Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  380nMpH: 7.4Assay Description:Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  290nMAssay Description:Inhibition of human thymidylate synthaseMore data for this Ligand-Target Pair
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  290nMAssay Description:Inhibition of human thymidylate synthaseMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  2.10E+4nMpH: 7.4 T: 2°CAssay Description:DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Escherichia coli)
Duquesne University

LigandPNGBDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Affinity DataIC50:  2.30E+4nMpH: 7.4 T: 2°CAssay Description:DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed