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Compile Data Set for Download or QSAR

Found 311 hits with Last Name = 'marsham' and Initial = 'pr'   
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)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
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-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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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27n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
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-/m0/s1
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75n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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2.25E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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>2.66E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081273
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(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/s1
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n/an/a 0.520n/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)
BDBM50081256
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](CCCSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O4S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-41-27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-/m0/s1
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n/an/a 0.600n/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)
BDBM50081259
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(=O)(=O)c4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O7S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-44(42,43)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
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n/an/a 0.620n/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)
BDBM50081265
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(=O)c4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O6S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-43(42)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-,43?/m0/s1
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n/an/a 0.860n/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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116610
PNG
(CHEMBL119743 | N-(9-Isopropyl-9H-carbazol-3-yl)-3-...)
Show SMILES CC(C)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C23H23N3O/c1-16(2)26-21-6-4-3-5-19(21)20-15-18(8-9-22(20)26)25-23(27)10-7-17-11-13-24-14-12-17/h3-6,8-9,11-16H,7,10H2,1-2H3,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116590
PNG
(CHEMBL325486 | N-(9-Methanesulfonyl-9H-carbazol-3-...)
Show SMILES CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C21H19N3O3S/c1-28(26,27)24-19-5-3-2-4-17(19)18-14-16(7-8-20(18)24)23-21(25)9-6-15-10-12-22-13-11-15/h2-5,7-8,10-14H,6,9H2,1H3,(H,23,25)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081240
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(CCCCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN8O5S/c1-4-10-37(15-18-13-21-24(12-16(18)2)30-17(3)31-26(21)39)19-8-9-20(22(29)14-19)25(38)32-23(27(40)41)7-5-6-11-43(42)28-33-35-36-34-28/h1,8-9,12-14,23H,5-7,10-11,15H2,2-3H3,(H,32,38)(H,40,41)(H,30,31,39)(H,33,34,35,36)
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n/an/a 1.40n/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)
BDBM50081252
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](CCc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
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n/an/a 1.40n/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)
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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n/an/a 1.40n/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)
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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n/an/a 1.60n/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)
BDBM50081260
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](CCCSc4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-42-28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
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n/an/a 1.62n/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)
BDBM50081261
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](CS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN8O5S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-40(39)25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-,40?/m1/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)
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116619
PNG
(CHEMBL117563 | Morpholine-4-carboxylic acid (9-iso...)
Show SMILES CC(C)n1c2ccc(NC(=O)N3CCOCC3)cc2c2cccc(C)c12
Show InChI InChI=1S/C21H25N3O2/c1-14(2)24-19-8-7-16(22-21(25)23-9-11-26-12-10-23)13-18(19)17-6-4-5-15(3)20(17)24/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116602
PNG
(CHEMBL419951 | Morpholine-4-carboxylic acid (9-iso...)
Show SMILES CC(C)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc12
Show InChI InChI=1S/C20H23N3O2/c1-14(2)23-18-6-4-3-5-16(18)17-13-15(7-8-19(17)23)21-20(24)22-9-11-25-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116600
PNG
(CHEMBL325475 | N-(9-Ethyl-9H-carbazol-3-yl)-3-pyri...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C22H21N3O/c1-2-25-20-6-4-3-5-18(20)19-15-17(8-9-21(19)25)24-22(26)10-7-16-11-13-23-14-12-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H,24,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081239
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](CSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN8O4S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-39-25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-/m1/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)
BDBM50081253
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](CCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O5S/c1-4-8-35(13-16-11-19-22(10-14(16)2)28-15(3)29-24(19)37)17-5-6-18(20(27)12-17)23(36)30-21(25(38)39)7-9-41(40)26-31-33-34-32-26/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-,41?/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)
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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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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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)
BDBM50081249
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(CCCc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O4/c1-4-10-36(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)38)18-8-9-19(21(28)13-18)25(37)31-22(27(39)40)6-5-7-24-32-34-35-33-24/h1,8-9,11-13,22H,5-7,10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)
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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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116592
PNG
(CHEMBL325226 | Morpholine-4-carboxylic acid (9-iso...)
Show SMILES CC(C)n1c2ccccc2c2c(C)c(NC(=O)N3CCOCC3)ccc12
Show InChI InChI=1S/C21H25N3O2/c1-14(2)24-18-7-5-4-6-16(18)20-15(3)17(8-9-19(20)24)22-21(25)23-10-12-26-13-11-23/h4-9,14H,10-13H2,1-3H3,(H,22,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116605
PNG
(CHEMBL432628 | Morpholine-4-carboxylic acid (6-flu...)
Show SMILES CC(C)n1c2ccc(F)cc2c2cc(NC(=O)N3CCOCC3)ccc12
Show InChI InChI=1S/C20H22FN3O2/c1-13(2)24-18-5-3-14(21)11-16(18)17-12-15(4-6-19(17)24)22-20(25)23-7-9-26-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,22,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116617
PNG
(CHEMBL116210 | N-(9-Acetyl-9H-carbazol-3-yl)-3-pyr...)
Show SMILES CC(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C22H19N3O2/c1-15(26)25-20-5-3-2-4-18(20)19-14-17(7-8-21(19)25)24-22(27)9-6-16-10-12-23-13-11-16/h2-5,7-8,10-14H,6,9H2,1H3,(H,24,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081258
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)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H34FN5O7S/c1-5-13-36(17-20-15-23-26(14-18(20)2)32-19(3)33-29(23)39)21-11-12-22(24(31)16-21)28(38)34-25(30(40)41)9-7-6-8-10-27(37)35-44(4,42)43/h1,11-12,14-16,25H,6-10,13,17H2,2-4H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)
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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)
BDBM50081251
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)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN4O6/c1-4-10-32(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-8-9-19(21(28)13-18)25(35)31-22(27(37)38)6-5-7-24(33)34/h1,8-9,11-13,22H,5-7,10,14H2,2-3H3,(H,31,35)(H,33,34)(H,37,38)(H,29,30,36)/t22-/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)
BDBM50081262
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(CCCCSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN8O4S/c1-4-10-37(15-18-13-21-24(12-16(18)2)30-17(3)31-26(21)39)19-8-9-20(22(29)14-19)25(38)32-23(27(40)41)7-5-6-11-42-28-33-35-36-34-28/h1,8-9,12-14,23H,5-7,10-11,15H2,2-3H3,(H,32,38)(H,40,41)(H,30,31,39)(H,33,34,35,36)
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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)
BDBM50081248
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)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H28FN5O7S/c1-5-10-33(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-6-7-19(21(28)13-18)25(35)31-22(27(37)38)8-9-24(34)32-41(4,39)40/h1,6-7,11-13,22H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)/t22-/m0/s1
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n/an/a 4.40n/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)
BDBM50033933
PNG
((R)-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](C(O)=O)c4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H24FN5O6/c1-4-10-34(15-19-13-23-25(11-16(19)2)31-17(3)32-28(23)37)20-8-9-22(24(30)14-20)27(36)33-26(29(38)39)18-6-5-7-21(12-18)35(40)41/h1,5-9,11-14,26H,10,15H2,2-3H3,(H,33,36)(H,38,39)(H,31,32,37)/t26-/m1/s1
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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)
BDBM50081266
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)NS(=O)(=O)C(F)(F)F)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H25F4N5O7S/c1-4-9-36(13-16-11-19-22(10-14(16)2)32-15(3)33-25(19)39)17-5-6-18(20(28)12-17)24(38)34-21(26(40)41)7-8-23(37)35-44(42,43)27(29,30)31/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t21-/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)
BDBM50081241
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(CS(=O)c4cnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24FN7O5S/c1-4-7-34(12-16-9-19-21(8-14(16)2)29-15(3)30-25(19)36)17-5-6-18(20(27)10-17)24(35)31-22(26(37)38)13-40(39)23-11-28-33-32-23/h1,5-6,8-11,22H,7,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)
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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)
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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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)
BDBM50081270
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](CCSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O4S/c1-4-8-35(13-16-11-19-22(10-14(16)2)28-15(3)29-24(19)37)17-5-6-18(20(27)12-17)23(36)30-21(25(38)39)7-9-40-26-31-33-34-32-26/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
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n/an/a 5.80n/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)
BDBM50033920
PNG
((R)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES CC(C)[C@@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O
Show InChI InChI=1S/C26H27FN4O4/c1-6-9-31(13-17-11-20-22(10-15(17)4)28-16(5)29-25(20)33)18-7-8-19(21(27)12-18)24(32)30-23(14(2)3)26(34)35/h1,7-8,10-12,14,23H,9,13H2,2-5H3,(H,30,32)(H,34,35)(H,28,29,33)/t23-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to inhibit 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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116592
PNG
(CHEMBL325226 | Morpholine-4-carboxylic acid (9-iso...)
Show SMILES CC(C)n1c2ccccc2c2c(C)c(NC(=O)N3CCOCC3)ccc12
Show InChI InChI=1S/C21H25N3O2/c1-14(2)24-18-7-5-4-6-16(18)20-15(3)17(8-9-19(20)24)22-21(25)23-10-12-26-13-11-23/h4-9,14H,10-13H2,1-3H3,(H,22,25)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Compound was evaluated for functional antagonism of Neuropeptide Y receptor Y5 activity in cellular Ca flux


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081255
PNG
(6-Benzenesulfonylamino-2-{4-[(2,7-dimethyl-4-oxo-3...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c4ccccc4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H32FN5O7S/c1-4-15-39(19-22-17-26-29(16-20(22)2)35-21(3)36-32(26)42)23-13-14-25(27(34)18-23)31(41)37-28(33(43)44)11-8-12-30(40)38-47(45,46)24-9-6-5-7-10-24/h1,5-7,9-10,13-14,16-18,28H,8,11-12,15,19H2,2-3H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)
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n/an/a 6.80n/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
NPY5R


(Rat 6B)
BDBM50116600
PNG
(CHEMBL325475 | N-(9-Ethyl-9H-carbazol-3-yl)-3-pyri...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C22H21N3O/c1-2-25-20-6-4-3-5-18(20)19-15-17(8-9-21(19)25)24-22(26)10-7-16-11-13-23-14-12-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H,24,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity against rat Neuropeptide Y receptor Y5


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116597
PNG
(CHEMBL119247 | Morpholine-4-carboxylic acid (9-eth...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc12
Show InChI InChI=1S/C19H21N3O2/c1-2-22-17-6-4-3-5-15(17)16-13-14(7-8-18(16)22)20-19(23)21-9-11-24-12-10-21/h3-8,13H,2,9-12H2,1H3,(H,20,23)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033901
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](C(O)=O)C(C)(C)C)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H29FN4O4/c1-7-10-32(14-17-12-20-22(11-15(17)2)29-16(3)30-25(20)34)18-8-9-19(21(28)13-18)24(33)31-23(26(35)36)27(4,5)6/h1,8-9,11-13,23H,10,14H2,2-6H3,(H,31,33)(H,35,36)(H,29,30,34)/t23-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to inhibit 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)
BDBM50081257
PNG
((S)-5-Benzoylsulfamoyl-2-{4-[(2,7-dimethyl-4-oxo-3...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c4ccccc4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H32FN5O7S/c1-4-14-39(19-23-17-26-29(16-20(23)2)35-21(3)36-32(26)42)24-12-13-25(27(34)18-24)31(41)37-28(33(43)44)11-8-15-47(45,46)38-30(40)22-9-6-5-7-10-22/h1,5-7,9-10,12-13,16-18,28H,8,11,14-15,19H2,2-3H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)/t28-/m0/s1
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n/an/a 7.20n/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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50116608
PNG
(CHEMBL117922 | N-(9-Dimethylsulfamoyl-9H-carbazol-...)
Show SMILES CN(C)S(=O)(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc12
Show InChI InChI=1S/C22H22N4O3S/c1-25(2)30(28,29)26-20-6-4-3-5-18(20)19-15-17(8-9-21(19)26)24-22(27)10-7-16-11-13-23-14-12-16/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)


J Med Chem 45: 3509-23 (2002)


Article DOI: 10.1021/jm011125x
BindingDB Entry DOI: 10.7270/Q27S7N3K
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014498
PNG
((S)-2-(4-(((2-amino-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Nc1nc2ccc(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/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
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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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
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