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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50041039   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50403879
PNG
(CHEMBL320217)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088159
PNG
(4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403876
PNG
(CHEMBL323098)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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0.420n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403877
PNG
(CHEMBL103105)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25-/m0/s1
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0.710n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088164
PNG
((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1
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0.780n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403878
PNG
(CHEMBL320651)
Show SMILES Cc1nc2cc3CC[C@@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403880
PNG
(CHEMBL317717)
Show SMILES Cc1nc2cc3CC[C@@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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20n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403881
PNG
(CHEMBL102954)
Show SMILES Cc1nc2cc3CC[C@@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair