BDBM50040861 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID::(S)-2-{5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-1-oxo-1,3-dihydro-isoindol-2-yl}-pentanedioic acid::CHEMBL169896::S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID::TCMDC-131928

SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1

InChI Key InChIKey=BRVFNEZMTRVUGW-QFIPXVFZSA-N

Data  2 KI  5 IC50

PDB links: 6 PDB IDs match 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 7 hits for monomerid = 50040861   

TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataKi:  0.0900nMAssay Description:Inhibition of TS by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataKi:  0.0900nMAssay Description:The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataIC50:  710nMAssay Description:Inhibition of Toxoplasma gondii DHFR by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDihydrofolate reductase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataIC50: >2.00E+4nMAssay Description:Inhibition of human DHFR by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Escherichia coli)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataIC50:  23nMAssay Description:Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidylate synthase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataIC50:  32nMAssay Description:Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL
LigandPNGBDBM50040861((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Affinity DataIC50:  27nMAssay Description:Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed