BDBM18796 (2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid::LY231514::Pemetrexed

SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1

InChI Key InChIKey=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

Data  13 KI  88 IC50  1 Kd

PDB links: 11 PDB IDs match this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 18796   

TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM18796((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Affinity DataIC50:  460nMpH: 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
LigandPNGBDBM18796((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Affinity DataIC50:  6.60E+3nMpH: 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
LigandPNGBDBM18796((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Affinity DataIC50:  2.80E+3nMpH: 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

Curated by ChEMBL
LigandPNGBDBM18796((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Affinity DataIC50:  9.50E+3nMpH: 7.4Assay Description:Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair