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BDBM50006691 (S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid::2-{4-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::2-{4-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid ;hydrate(0.75H2O)::CHEMBL40321

SMILES: CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=SFGICYDWGLAKND-IBGZPJMESA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50006691   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against L1210 thymidylate synthase (TS)


J Med Chem 34: 2209-18 (1991)


Article DOI: 10.1021/jm00111a042
BindingDB Entry DOI: 10.7270/Q2D799D8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair