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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50009810   
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)
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



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088168
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](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
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



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408876
PNG
(CHEMBL434602)
Show SMILES CN([C@H](CCC(O)=O)C(O)=O)C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O
Show InChI InChI=1S/C33H35N5O9/c1-4-15-38(26-11-7-20-16-25-23(17-22(20)26)31(43)35-18(2)34-25)21-8-5-19(6-9-21)30(42)36-24(32(44)45)10-13-28(39)37(3)27(33(46)47)12-14-29(40)41/h1,5-6,8-9,16-17,24,26-27H,7,10-15H2,2-3H3,(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,26?,27+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
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



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408872
PNG
(CHEMBL58548)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408871
PNG
(CHEMBL60700)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnn(CC(O)=O)n4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-35-37(34-25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408877
PNG
(CHEMBL412127)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CCCC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32N8O6/c1-3-14-38(26-12-8-20-16-25-23(17-22(20)26)30(43)33-18(2)32-25)21-9-6-19(7-10-21)29(42)34-24(31(44)45)11-13-27-35-36-37-39(27)15-4-5-28(40)41/h1,6-7,9-10,16-17,24,26H,4-5,8,11-15H2,2H3,(H,34,42)(H,40,41)(H,44,45)(H,32,33,43)/t24-,26?/m0/s1
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2n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 0.9, 2.0


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049170
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-20-15-22-25(14-17(20)2)32-18(3)33-29(22)41)21-7-5-19(6-8-21)28(40)35-24(31(44)45)9-11-26(37)34-23(30(42)43)10-12-27(38)39/h1,5-8,14-15,23-24H,9-13,16H2,2-3H3,(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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2n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088157
PNG
(2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408874
PNG
(CHEMBL299062)
Show SMILES C[C@@H](NC(=O)Cn1nnnc1CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H33N9O7/c1-4-13-40(26-11-7-20-14-25-23(15-22(20)26)30(44)35-18(3)34-25)21-8-5-19(6-9-21)29(43)36-24(32(47)48)10-12-27-37-38-39-41(27)16-28(42)33-17(2)31(45)46/h1,5-6,8-9,14-15,17,24,26H,7,10-13,16H2,2-3H3,(H,33,42)(H,36,43)(H,45,46)(H,47,48)(H,34,35,44)/t17-,24+,26?/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088169
PNG
(4-(2-Benzenesulfonylamino-1-methyl-2-oxo-ethylcarb...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C36H36N6O8S/c1-4-18-42(31-16-12-24-19-30-28(20-27(24)31)35(46)39-22(3)38-30)25-13-10-23(11-14-25)34(45)40-29(36(47)48)15-17-32(43)37-21(2)33(44)41-51(49,50)26-8-6-5-7-9-26/h1,5-11,13-14,19-21,29,31H,12,15-18H2,2-3H3,(H,37,43)(H,40,45)(H,41,44)(H,47,48)(H,38,39,46)/t21-,29+,31?/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408873
PNG
(CHEMBL292920)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 2.4,1.8


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408875
PNG
(CHEMBL57549)
Show SMILES CCC[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C32H35N9O5/c1-4-6-24(29-37-39-40-38-29)35-28(42)14-12-25(32(45)46)36-30(43)19-7-10-21(11-8-19)41(15-5-2)27-13-9-20-16-26-23(17-22(20)27)31(44)34-18(3)33-26/h2,7-8,10-11,16-17,24-25,27H,4,6,9,12-15H2,1,3H3,(H,35,42)(H,36,43)(H,45,46)(H,33,34,44)(H,37,38,39,40)/t24-,25+,27?/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/s2
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3.50E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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6.00E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50088157
PNG
(2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50088169
PNG
(4-(2-Benzenesulfonylamino-1-methyl-2-oxo-ethylcarb...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C36H36N6O8S/c1-4-18-42(31-16-12-24-19-30-28(20-27(24)31)35(46)39-22(3)38-30)25-13-10-23(11-14-25)34(45)40-29(36(47)48)15-17-32(43)37-21(2)33(44)41-51(49,50)26-8-6-5-7-9-26/h1,5-11,13-14,19-21,29,31H,12,15-18H2,2-3H3,(H,37,43)(H,40,45)(H,41,44)(H,47,48)(H,38,39,46)/t21-,29+,31?/m1/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50088168
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](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
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6.90E+4n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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1.06E+5n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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1.50E+5n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50049170
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-20-15-22-25(14-17(20)2)32-18(3)33-29(22)41)21-7-5-19(6-8-21)28(40)35-24(31(44)45)9-11-26(37)34-23(30(42)43)10-12-27(38)39/h1,5-8,14-15,23-24H,9-13,16H2,2-3H3,(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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2.00E+5n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair