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31 similar compounds to monomer 50408129

Compile data set for download or QSAR
Wt: 488.4
BDBM50006683
Wt: 470.4
BDBM50006694
Wt: 495.4
BDBM50014504
Wt: 500.4
BDBM50014505
Wt: 484.4
BDBM50014506
Wt: 499.4
BDBM50014511
Wt: 514.5
BDBM50014512
Wt: 496.4
BDBM50014516
Wt: 513.4
BDBM50014525
Wt: 508.4
BDBM50033913
Wt: 595.6
BDBM50049167
Wt: 651.6
BDBM50049168
Wt: 623.5
BDBM50049172
Wt: 613.5
BDBM50049176
Wt: 582.6
BDBM50049276
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50006683,50006694,50014504,50014505,50014506,50014511,50014512,50014516,50014525,50033913,50049167,50049168,50049172,50049176,50049276   
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)
BDBM50049168
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C32H34FN5O9/c1-4-12-38(16-19-14-22-26(13-17(19)2)34-18(3)35-30(22)43)20-8-9-21(23(33)15-20)29(42)37-25(32(46)47)10-11-27(39)36-24(31(44)45)6-5-7-28(40)41/h1,8-9,13-15,24-25H,5-7,10-12,16H2,2-3H3,(H,36,39)(H,37,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,25+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound against L1210 Thymidylate synthase.


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
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)
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)
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)
BDBM50049168
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C32H34FN5O9/c1-4-12-38(16-19-14-22-26(13-17(19)2)34-18(3)35-30(22)43)20-8-9-21(23(33)15-20)29(42)37-25(32(46)47)10-11-27(39)36-24(31(44)45)6-5-7-28(40)41/h1,8-9,13-15,24-25H,5-7,10-12,16H2,2-3H3,(H,36,39)(H,37,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,25+/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
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


(Mus musculus)
BDBM50049167
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H33N5O9/c1-15-12-23-20(27(39)31-16(2)30-23)13-18(15)14-34(3)19-6-4-17(5-7-19)26(38)33-22(29(42)43)8-10-24(35)32-21(28(40)41)9-11-25(36)37/h4-7,12-13,21-22H,8-11,14H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39)/t21-,22+/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049172
PNG
((R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[(2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H30FN5O9/c1-3-12-36(15-17-4-7-22-20(13-17)28(41)33-16(2)32-22)18-5-6-19(21(31)14-18)27(40)35-24(30(44)45)8-10-25(37)34-23(29(42)43)9-11-26(38)39/h1,4-7,13-14,23-24H,8-12,15H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049176
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C29H32FN5O9/c1-14-10-23-19(27(40)32-15(2)31-23)11-16(14)13-35(3)17-4-5-18(20(30)12-17)26(39)34-22(29(43)44)6-8-24(36)33-21(28(41)42)7-9-25(37)38/h4-5,10-12,21-22H,6-9,13H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t21-,22+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049276
PNG
(2-(2-Fluoro-4-{methyl-[7-methyl-2-(4-methyl-pipera...)
Show SMILES CN(Cc1cc2c(cc1C)nc(CN1CCN(C)CC1)[nH]c2=O)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C29H35FN6O6/c1-17-12-24-21(28(40)33-25(31-24)16-36-10-8-34(2)9-11-36)13-18(17)15-35(3)19-4-5-20(22(30)14-19)27(39)32-23(29(41)42)6-7-26(37)38/h4-5,12-14,23H,6-11,15-16H2,1-3H3,(H,32,39)(H,37,38)(H,41,42)(H,31,33,40)
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n/an/a 28n/an/an/an/an/an/a



Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
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))
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))
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))
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))
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


(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)
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