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44 similar compounds to monomer 50408127

Compile data set for download or QSAR
Wt: 488.4
BDBM50006683
Wt: 512.4
BDBM50006685
Wt: 494.4
BDBM50006689
Wt: 470.4
BDBM50006694
Wt: 480.4
BDBM50014494
Wt: 510.4
BDBM50014497
Wt: 495.4
BDBM50014504
Wt: 500.4
BDBM50014505
Wt: 484.4
BDBM50014506
Wt: 499.4
BDBM50014511
Wt: 514.5
BDBM50014512
Wt: 456.4
BDBM50014513
Wt: 496.4
BDBM50014516
Wt: 513.4
BDBM50014525
Wt: 508.4
BDBM50033913
Displayed 1 to 15 (of 44 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50006683,50006685,50006689,50006694,50014494,50014497,50014504,50014505,50014506,50014511,50014512,50014513,50014516,50014525,50033913   
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)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS


J Med Chem 35: 859-66 (1992)


Article DOI: 10.1021/jm00083a008
BindingDB Entry DOI: 10.7270/Q2G44RG7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006685
PNG
(2-{2,6-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)23(34)29-13(2)28-19)15-10-17(26)22(18(27)11-15)24(35)30-20(25(36)37)6-7-21(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,35)(H,32,33)(H,36,37)(H,28,29,34)
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n/an/a 80n/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)
BDBM50006694
PNG
((S)-2-(2-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 120n/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)
BDBM50014494
PNG
((S)-2-(2-fluoro-4-(((4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H21FN4O6/c1-2-9-29(12-14-3-6-19-17(10-14)22(32)27-13-26-19)15-4-5-16(18(25)11-15)23(33)28-20(24(34)35)7-8-21(30)31/h1,3-6,10-11,13,20H,7-9,12H2,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014497
PNG
((S)-2-(2-fluoro-4-(((2-(hydroxymethyl)-4-oxo-3,4-d...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014504
PNG
((S)-2-(4-((cyanomethyl)((2-methyl-4-oxo-3,4-dihydr...)
Show SMILES Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-7,9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014506
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C24H25FN4O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014512
PNG
((S)-2-(2-fluoro-4-((3-hydroxypropyl)((2-methyl-4-o...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t21-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014516
PNG
((S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h3-7,11-12,21H,1,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014525
PNG
((S)-2-(4-((2-amino-2-oxoethyl)((2-methyl-4-oxo-3,4...)
Show SMILES Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24FN5O7/c1-12-27-18-5-2-13(8-16(18)23(35)28-12)10-30(11-20(26)31)14-3-4-15(17(25)9-14)22(34)29-19(24(36)37)6-7-21(32)33/h2-5,8-9,19H,6-7,10-11H2,1H3,(H2,26,31)(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t19-/m0/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014505
PNG
((S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-19-5-2-14(10-17(19)23(34)27-13)12-29(8-9-30)15-3-4-16(18(25)11-15)22(33)28-20(24(35)36)6-7-21(31)32/h2-5,10-11,20,30H,6-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014513
PNG
((S)-2-(2-fluoro-4-((2-methyl-4-oxo-3,4-dihydroquin...)
Show SMILES Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
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n/an/a 3.78E+3n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50006694
PNG
((S)-2-(2-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 120n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50014511
PNG
((S)-2-(4-((2-aminoethyl)((2-methyl-4-oxo-3,4-dihyd...)
Show SMILES Cc1nc2ccc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



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


(Mus musculus)
BDBM50033913
PNG
((R)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN4O6/c1-4-9-31(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)35)17-5-6-18(20(27)12-17)24(34)30-21(26(36)37)7-8-23(32)33/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t21-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)


J Med Chem 38: 994-1004 (1995)


Article DOI: 10.1021/jm00006a019
BindingDB Entry DOI: 10.7270/Q2J67FZ7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014512
PNG
((S)-2-(2-fluoro-4-((3-hydroxypropyl)((2-methyl-4-o...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t21-/m0/s1
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n/an/a 589n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014497
PNG
((S)-2-(2-fluoro-4-(((2-(hydroxymethyl)-4-oxo-3,4-d...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014516
PNG
((S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h3-7,11-12,21H,1,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014506
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C24H25FN4O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014494
PNG
((S)-2-(2-fluoro-4-(((4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H21FN4O6/c1-2-9-29(12-14-3-6-19-17(10-14)22(32)27-13-26-19)15-4-5-16(18(25)11-15)23(33)28-20(24(34)35)7-8-21(30)31/h1,3-6,10-11,13,20H,7-9,12H2,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014525
PNG
((S)-2-(4-((2-amino-2-oxoethyl)((2-methyl-4-oxo-3,4...)
Show SMILES Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24FN5O7/c1-12-27-18-5-2-13(8-16(18)23(35)28-12)10-30(11-20(26)31)14-3-4-15(17(25)9-14)22(34)29-19(24(36)37)6-7-21(32)33/h2-5,8-9,19H,6-7,10-11H2,1H3,(H2,26,31)(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t19-/m0/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014511
PNG
((S)-2-(4-((2-aminoethyl)((2-methyl-4-oxo-3,4-dihyd...)
Show SMILES Cc1nc2ccc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014513
PNG
((S)-2-(2-fluoro-4-((2-methyl-4-oxo-3,4-dihydroquin...)
Show SMILES Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50006694
PNG
((S)-2-(2-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 120n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014504
PNG
((S)-2-(4-((cyanomethyl)((2-methyl-4-oxo-3,4-dihydr...)
Show SMILES Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-7,9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



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


(Homo sapiens (Human))
BDBM50014505
PNG
((S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-19-5-2-14(10-17(19)23(34)27-13)12-29(8-9-30)15-3-4-16(18(25)11-15)22(33)28-20(24(35)36)6-7-21(31)32/h2-5,10-11,20,30H,6-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



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)
BDBM50006683
PNG
(2-{2,6-Difluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H22F2N4O6/c1-11-26-17-4-3-12(7-14(17)21(32)27-11)10-29(2)13-8-15(24)20(16(25)9-13)22(33)28-18(23(34)35)5-6-19(30)31/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)
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n/an/a 950n/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)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/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