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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'bisset' and Initial = 'gm'   
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)
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)
BDBM50408128
PNG
(CHEMBL30179)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(CC#C)[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H34FN5O9/c1-5-13-39(18-21-16-24-27(15-19(21)3)36-20(4)37-32(24)46)22-7-8-23(25(35)17-22)31(45)38-26(9-11-29(41)42)33(47)40(14-6-2)28(34(48)49)10-12-30(43)44/h1-2,7-8,15-17,26,28H,9-14,18H2,3-4H3,(H,38,45)(H,41,42)(H,43,44)(H,48,49)(H,36,37,46)/t26-,28-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406713
PNG
(CHEMBL1202139)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C40H45N7O15/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54)/t27-,28-,29-,30-/m0/s1
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0.270n/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)
BDBM50408130
PNG
(CHEMBL35926)
Show SMILES CCN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C33H36FN5O9/c1-5-13-38(17-20-15-23-26(14-18(20)3)35-19(4)36-31(23)45)21-7-8-22(24(34)16-21)30(44)37-25(9-11-28(40)41)32(46)39(6-2)27(33(47)48)10-12-29(42)43/h1,7-8,14-16,25,27H,6,9-13,17H2,2-4H3,(H,37,44)(H,40,41)(H,42,43)(H,47,48)(H,35,36,45)/t25-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406717
PNG
(CHEMBL1202137)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C35H38N6O12/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47)/t25-,26-,27-/m0/s1
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0.400n/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)
BDBM50406714
PNG
(CHEMBL264807)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C45H52N8O18/c1-3-20-53(22-24-4-9-28-27(21-24)40(61)47-23(2)46-28)26-7-5-25(6-8-26)39(60)52-33(45(70)71)13-18-37(57)50-31(43(66)67)11-16-35(55)48-29(41(62)63)10-15-34(54)49-30(42(64)65)12-17-36(56)51-32(44(68)69)14-19-38(58)59/h1,4-9,21,29-33H,10-20,22H2,2H3,(H,48,55)(H,49,54)(H,50,57)(H,51,56)(H,52,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,46,47,61)/t29-,30-,31-,32-,33-/m0/s1
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0.400n/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)
BDBM50406721
PNG
(CHEMBL171226)
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-/m0/s1
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0.590n/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)
BDBM50406716
PNG
(CHEMBL1202138)
Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H43N7O15/c1-2-17-46(19-21-3-8-25-24(18-21)35(53)41-20-40-25)23-6-4-22(5-7-23)34(52)45-29(39(60)61)11-15-32(49)43-27(37(56)57)9-13-30(47)42-26(36(54)55)10-14-31(48)44-28(38(58)59)12-16-33(50)51/h1,3-8,18,20,26-29H,9-17,19H2,(H,42,47)(H,43,49)(H,44,48)(H,45,52)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,40,41,53)/t26-,27-,28-,29-/m0/s1
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0.630n/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)
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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0.920n/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)
BDBM50406718
PNG
(CHEMBL1202140)
Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H36N6O12/c1-2-15-40(17-19-3-8-23-22(16-19)31(46)36-18-35-23)21-6-4-20(5-7-21)30(45)39-26(34(51)52)10-13-28(42)37-24(32(47)48)9-12-27(41)38-25(33(49)50)11-14-29(43)44/h1,3-8,16,18,24-26H,9-15,17H2,(H,37,42)(H,38,41)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H,35,36,46)/t24-,25-,26-/m0/s1
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0.970n/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)
BDBM50406719
PNG
(CHEMBL436448)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1
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1n/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)
BDBM50408122
PNG
(CHEMBL37106)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C32H34FN5O9/c1-5-12-38(16-19-14-22-25(13-17(19)2)34-18(3)35-30(22)44)20-6-7-21(23(33)15-20)29(43)36-24(8-10-27(39)40)31(45)37(4)26(32(46)47)9-11-28(41)42/h1,6-7,13-15,24,26H,8-12,16H2,2-4H3,(H,36,43)(H,39,40)(H,41,42)(H,46,47)(H,34,35,44)/t24-,26-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049164
PNG
((S)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(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/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m0/s1
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1.10n/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)
BDBM50408135
PNG
(CHEMBL288666)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(41)32-17(2)31-22)20-7-5-19(6-8-20)27(40)33-23(10-12-25(36)37)29(42)34-24(30(43)44)11-13-26(38)39/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,42)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t23-,24-/m0/s1
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2n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408136
PNG
(CHEMBL291084)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C32H35N5O9/c1-5-14-37(17-21-16-23-25(15-18(21)2)33-19(3)34-30(23)43)22-8-6-20(7-9-22)29(42)35-24(10-12-27(38)39)31(44)36(4)26(32(45)46)11-13-28(40)41/h1,6-9,15-16,24,26H,10-14,17H2,2-4H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,26-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50028408
PNG
((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](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)/t19-/m1/s1
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3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


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)
BDBM50408129
PNG
(CHEMBL289749)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C30H34FN5O9/c1-15-11-23-20(28(42)33-16(2)32-23)12-17(15)14-35(3)18-5-6-19(21(31)13-18)27(41)34-22(7-9-25(37)38)29(43)36(4)24(30(44)45)8-10-26(39)40/h5-6,11-13,22,24H,7-10,14H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t22-,24-/m0/s1
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3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406711
PNG
(CHEMBL405513)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C46H57N9O21S/c1-21-47-24-4-3-22(19-23(24)39(63)48-21)20-55(2)37-17-11-31(77-37)40(64)54-30(46(75)76)9-16-36(60)52-28(44(71)72)7-14-34(58)50-26(42(67)68)5-12-32(56)49-25(41(65)66)6-13-33(57)51-27(43(69)70)8-15-35(59)53-29(45(73)74)10-18-38(61)62/h3-4,11,17,19,25-30H,5-10,12-16,18,20H2,1-2H3,(H,49,56)(H,50,58)(H,51,57)(H,52,60)(H,53,59)(H,54,64)(H,61,62)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,47,48,63)/t25-,26-,27-,28-,29-,30-/m0/s1
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3.70n/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)
BDBM50406712
PNG
(CHEMBL268593)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H50N8O18S/c1-19-42-22-4-3-20(17-21(22)35(56)43-19)18-49(2)33-15-10-28(68-33)36(57)48-27(41(66)67)8-14-32(53)46-25(39(62)63)6-12-30(51)44-23(37(58)59)5-11-29(50)45-24(38(60)61)7-13-31(52)47-26(40(64)65)9-16-34(54)55/h3-4,10,15,17,23-27H,5-9,11-14,16,18H2,1-2H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H,48,57)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,42,43,56)/t23-,24-,25-,26-,27-/m0/s1
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3.80n/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)
BDBM50408127
PNG
(CHEMBL264609)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C31H32FN5O9/c1-4-13-37(16-18-5-8-23-21(14-18)29(43)34-17(2)33-23)19-6-7-20(22(32)15-19)28(42)35-24(9-11-26(38)39)30(44)36(3)25(31(45)46)10-12-27(40)41/h1,5-8,14-15,24-25H,9-13,16H2,2-3H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,25-/m0/s1
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4n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406720
PNG
(CHEMBL172160)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H43N7O15S/c1-17-37-20-4-3-18(15-19(20)31(49)38-17)16-43(2)29-13-9-25(59-29)32(50)42-24(36(57)58)7-12-28(46)40-22(34(53)54)5-10-26(44)39-21(33(51)52)6-11-27(45)41-23(35(55)56)8-14-30(47)48/h3-4,9,13,15,21-24H,5-8,10-12,14,16H2,1-2H3,(H,39,44)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,37,38,49)/t21-,22-,23-,24-/m0/s1
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4.70n/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)
BDBM50406715
PNG
(CHEMBL355321)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C31H36N6O12S/c1-15-32-18-4-3-16(13-17(18)27(42)33-15)14-37(2)25-11-8-22(50-25)28(43)36-21(31(48)49)6-10-24(39)34-19(29(44)45)5-9-23(38)35-20(30(46)47)7-12-26(40)41/h3-4,8,11,13,19-21H,5-7,9-10,12,14H2,1-2H3,(H,34,39)(H,35,38)(H,36,43)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H,32,33,42)/t19-,20-,21-/m0/s1
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7.5n/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)
BDBM50408123
PNG
(CHEMBL36433)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C30H35N5O9/c1-16-13-23-21(28(41)32-17(2)31-23)14-19(16)15-34(3)20-7-5-18(6-8-20)27(40)33-22(9-11-25(36)37)29(42)35(4)24(30(43)44)10-12-26(38)39/h5-8,13-14,22,24H,9-12,15H2,1-4H3,(H,33,40)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t22-,24-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408126
PNG
(CHEMBL36721)
Show SMILES CC(C[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-19-5-10-23-22(15-19)28(40)33-18(3)32-23)21-8-6-20(7-9-21)27(39)35-25(14-17(2)30(42)43)29(41)34-24(31(44)45)11-12-26(37)38/h1,5-10,15,17,24-25H,11-14,16H2,2-3H3,(H,34,41)(H,35,39)(H,37,38)(H,42,43)(H,44,45)(H,32,33,40)/t17?,24-,25-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033900
PNG
((R)-2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m1/s1
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10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


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)
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)
BDBM50408125
PNG
(CHEMBL288615)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C31H33N5O9/c1-4-15-36(17-19-5-10-23-22(16-19)29(42)33-18(2)32-23)21-8-6-20(7-9-21)28(41)34-24(11-13-26(37)38)30(43)35(3)25(31(44)45)12-14-27(39)40/h1,5-10,16,24-25H,11-15,17H2,2-3H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t24-,25-/m0/s1
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11n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408133
PNG
(CHEMBL287693)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CC(C)(C)C(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C32H35N5O9/c1-5-14-37(17-19-6-11-23-22(15-19)28(41)34-18(2)33-23)21-9-7-20(8-10-21)27(40)36-25(16-32(3,4)31(45)46)29(42)35-24(30(43)44)12-13-26(38)39/h1,6-11,15,24-25H,12-14,16-17H2,2-4H3,(H,35,42)(H,36,40)(H,38,39)(H,43,44)(H,45,46)(H,33,34,41)/t24-,25-/m0/s1
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18n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408131
PNG
(CHEMBL36426)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C29H32FN5O9/c1-15-31-21-7-4-16(12-19(21)27(41)32-15)14-34(2)17-5-6-18(20(30)13-17)26(40)33-22(8-10-24(36)37)28(42)35(3)23(29(43)44)9-11-25(38)39/h4-7,12-13,22-23H,8-11,14H2,1-3H3,(H,33,40)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t22-,23-/m0/s1
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23n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406722
PNG
(CHEMBL353302)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H29N5O9S/c1-13-27-16-4-3-14(11-15(16)23(35)28-13)12-31(2)21-9-7-19(41-21)24(36)30-18(26(39)40)5-8-20(32)29-17(25(37)38)6-10-22(33)34/h3-4,7,9,11,17-18H,5-6,8,10,12H2,1-2H3,(H,29,32)(H,30,36)(H,33,34)(H,37,38)(H,39,40)(H,27,28,35)/t17-,18-/m0/s1
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24n/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)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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31n/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)
BDBM50408132
PNG
(CHEMBL284613)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)N3CCCC3C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O7/c1-3-14-34(17-19-6-11-23-22(16-19)28(39)32-18(2)31-23)21-9-7-20(8-10-21)27(38)33-24(12-13-26(36)37)29(40)35-15-4-5-25(35)30(41)42/h1,6-11,16,24-25H,4-5,12-15,17H2,2H3,(H,33,38)(H,36,37)(H,41,42)(H,31,32,39)/t24-,25?/m0/s1
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35n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408124
PNG
(CHEMBL34857)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(C)(C)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H31N5O7/c1-5-14-34(16-18-6-11-22-21(15-18)26(38)31-17(2)30-22)20-9-7-19(8-10-20)25(37)32-23(12-13-24(35)36)27(39)33-29(3,4)28(40)41/h1,6-11,15,23H,12-14,16H2,2-4H3,(H,32,37)(H,33,39)(H,35,36)(H,40,41)(H,30,31,38)/t23-/m0/s1
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42n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408134
PNG
(CHEMBL35941)
Show SMILES CN(CC(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C28H29N5O7/c1-4-13-33(15-18-5-10-22-21(14-18)27(39)30-17(2)29-22)20-8-6-19(7-9-20)26(38)31-23(11-12-24(34)35)28(40)32(3)16-25(36)37/h1,5-10,14,23H,11-13,15-16H2,2-3H3,(H,31,38)(H,34,35)(H,36,37)(H,29,30,39)/t23-/m0/s1
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50n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037311
PNG
((R)-2-({5-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N5O6S/c1-25(9-10-2-3-12-11(8-10)17(28)24-20(21)23-12)15-6-5-14(32-15)18(29)22-13(19(30)31)4-7-16(26)27/h2-3,5-6,8,13H,4,7,9H2,1H3,(H,22,29)(H,26,27)(H,30,31)(H3,21,23,24,28)/t13-/m1/s1
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60n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


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)
BDBM50004372
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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64n/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)
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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64n/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)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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418n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells that overproduce thymidylate syntha...


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
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50288983
PNG
((S)-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-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
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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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
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)
BDBM50288984
PNG
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50288983
PNG
((S)-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-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50288985
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C29H30FN9O5/c1-5-10-39(14-18-12-21-24(11-15(18)2)32-17(4)33-28(21)42)19-6-7-20(22(30)13-19)27(41)34-23(29(43)44)8-9-25(40)31-16(3)26-35-37-38-36-26/h1,6-7,11-13,16,23H,8-10,14H2,2-4H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase.


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
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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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)
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)
BDBM50288984
PNG
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037303
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(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/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m1/s1
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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)
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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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)
BDBM50037316
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t24-,25-/m1/s1
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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
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