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26 similar compounds to monomer 50081266

Compile data set for download or QSAR
Wt: 508.4
BDBM50033913
Wt: 565.5
BDBM50037313
Wt: 651.6
BDBM50049168
Wt: 623.5
BDBM50049172
Wt: 613.5
BDBM50049176
Wt: 637.6
BDBM50049159
Wt: 508.4
BDBM50081263
Wt: 613.6
BDBM50081264
Wt: 599.6
BDBM50081267
Wt: 557.5
BDBM50081271
Wt: 599.6
BDBM50081272
Wt: 675.7
BDBM50081242
Wt: 550.5
BDBM50081243
Wt: 536.5
BDBM50081246
Wt: 599.6
BDBM50081247
Displayed 1 to 15 (of 26 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50033913,50037313,50049168,50049172,50049176,50049159,50081263,50081264,50081267,50081271,50081272,50081242,50081243,50081246,50081247   
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


(Mus musculus)
BDBM50049159
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](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1
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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


(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)
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)
BDBM50081247
PNG
((S)-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](CCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H30FN5O7S/c1-5-11-34(15-18-13-21-24(12-16(18)2)30-17(3)31-27(21)37)19-9-10-20(22(29)14-19)26(36)32-23(28(38)39)7-6-8-25(35)33-42(4,40)41/h1,9-10,12-14,23H,6-8,11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081246
PNG
((S)-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](CCCCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN4O6/c1-4-11-33(15-18-13-21-24(12-16(18)2)30-17(3)31-27(21)37)19-9-10-20(22(29)14-19)26(36)32-23(28(38)39)7-5-6-8-25(34)35/h1,9-10,12-14,23H,5-8,11,15H2,2-3H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081271
PNG
((S)-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](CCCS(N)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H28FN5O6S/c1-4-9-32(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)34)18-7-8-19(21(27)13-18)24(33)31-22(26(35)36)6-5-10-39(28,37)38/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,33)(H,35,36)(H2,28,37,38)(H,29,30,34)/t22-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081242
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)CCCC(NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O
Show InChI InChI=1S/C34H34FN5O7S/c1-5-15-40(19-23-17-27-30(16-21(23)3)36-22(4)37-33(27)43)24-11-14-26(28(35)18-24)32(42)38-29(34(44)45)7-6-8-31(41)39-48(46,47)25-12-9-20(2)10-13-25/h1,9-14,16-18,29H,6-8,15,19H2,2-4H3,(H,38,42)(H,39,41)(H,44,45)(H,36,37,43)
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n/an/a 14.2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081272
PNG
((S)-5-Acetylsulfamoyl-2-{4-[(2,7-dimethyl-4-oxo-3,...)
Show SMILES CC(=O)NS(=O)(=O)CCC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O
Show InChI InChI=1S/C28H30FN5O7S/c1-5-10-34(15-19-13-22-25(12-16(19)2)30-17(3)31-27(22)37)20-8-9-21(23(29)14-20)26(36)32-24(28(38)39)7-6-11-42(40,41)33-18(4)35/h1,8-9,12-14,24H,6-7,10-11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t24-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081267
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H30FN5O7S/c1-5-11-34(15-18-13-21-24(12-16(18)2)30-17(3)31-27(21)37)19-9-10-20(22(29)14-19)26(36)32-23(28(38)39)7-6-8-25(35)33-42(4,40)41/h1,9-10,12-14,23H,6-8,11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081263
PNG
((S)-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-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081243
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCCCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H31FN4O6/c1-4-12-34(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-5-7-9-26(35)36/h1,10-11,13-15,24H,5-9,12,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081264
PNG
((S)-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](CCCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H32FN5O7S/c1-5-12-35(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-7-9-26(36)34-43(4,41)42/h1,10-11,13-15,24H,6-9,12,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,31,32,38)/t24-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037313
PNG
((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{2-fluoro-4...)
Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells


J Med Chem 37: 3294-302 (1994)


Article DOI: 10.1021/jm00046a014
BindingDB Entry DOI: 10.7270/Q2QV3N50
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
PDB
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PC cid
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Article
PubMed
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)
BDBM50049159
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](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.400n/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