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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'ueda' and Initial = 't'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50160807
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCCCCCc2n1
Show InChI InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
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0.140n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against recombinant human dopamine receptor D2L in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50160807
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCCCCCc2n1
Show InChI InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
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0.810n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50160808
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCC[C@@H](O)CCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-5-3-4-19(28)10-11-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against recombinant human dopamine receptor D2L in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50160809
PNG
((R)-4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CC[C@H](O)CCCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against recombinant human dopamine receptor D2L in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
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 |r|
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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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the alpha-Adrenoceptor pA2 blocking activity in vitro in rabbit thoracic aorta


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50160808
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCC[C@@H](O)CCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-5-3-4-19(28)10-11-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m1/s1
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9.67n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50160810
PNG
((S)-4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCC[C@H](O)CCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-5-3-4-19(28)10-11-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m0/s1
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11.9n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against recombinant human dopamine receptor D2L in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50160809
PNG
((R)-4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CC[C@H](O)CCCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m1/s1
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14.7n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50160810
PNG
((S)-4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCC[C@H](O)CCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-5-3-4-19(28)10-11-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m0/s1
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17.9n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50160806
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CC[C@@H](O)CCCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m0/s1
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18.5n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50160806
PNG
(4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,...)
Show SMILES CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CC[C@@H](O)CCCc2n1
Show InChI InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3/t19-/m0/s1
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21.2n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against recombinant human dopamine receptor D2L in human liver microsomes


Bioorg Med Chem Lett 15: 1055-9 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.028
BindingDB Entry DOI: 10.7270/Q2Z60NKV
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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37n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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85n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP]


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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230n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 28 uM as Ki(slope) of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50367027
PNG
(CHEMBL603555)
Show SMILES O[C@H]1[C@H](O)C(O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6+,8?/m1/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
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 |r|
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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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from murine leukemia L1210


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023905
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50221257
PNG
(4-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)-1-(...)
Show SMILES CC(C)CC=NNC(=O)Nc1nnc(S)s1 |w:5.5|
Show InChI InChI=1S/C8H13N5OS2/c1-5(2)3-4-9-11-6(14)10-7-12-13-8(15)16-7/h4-5H,3H2,1-2H3,(H,13,15)(H2,10,11,12,14)
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1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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 |r|
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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2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human enzyme thymidylate synthase derived from either HeLa or KB cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50367025
PNG
(CHEMBL603336)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8?/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50421668
PNG
(CHEMBL2311177)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)nc1N |r|
Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9-/m1/s1
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1.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50367024
PNG
(CHEMBL606019)
Show SMILES CCc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H17N2O9P/c1-2-5-3-13(11(17)12-9(5)16)10-8(15)7(14)6(22-10)4-21-23(18,19)20/h3,6-8,10,14-15H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7-,8+,10?/m1/s1
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2.30E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.


J Med Chem 24: 1161-5 (1982)


BindingDB Entry DOI: 10.7270/Q2B56K8B
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
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 |r|
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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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023904
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t17-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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n/an/a 350n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 28 uM of [dUMP]


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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n/an/a 390n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 600 uM as Ki(slope) of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL




J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022735
PNG
(2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...)
Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/m0/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023903
PNG
(2-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-11-30(12-14-5-8-16-19(26-14)20(24)29-23(25)28-16)15-6-3-13(4-7-15)21(33)27-17(22(34)35)9-10-18(31)32/h1,3-8,17H,9-12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,28,29)
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023907
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c1-2-11-29(12-14-5-8-16-19(25-14)21(33)28-23(24)27-16)15-6-3-13(4-7-15)20(32)26-17(22(34)35)9-10-18(30)31/h1,3-8,17H,9-12H2,(H,26,32)(H,30,31)(H,34,35)(H3,24,27,28,33)/t17-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023901
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N6O6/c1-27(10-12-4-7-14-17(23-12)19(31)26-21(22)25-14)13-5-2-11(3-6-13)18(30)24-15(20(32)33)8-9-16(28)29/h2-7,15H,8-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)/t15-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023902
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023906
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from Lactobacillus casei


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023906
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022735
PNG
(2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...)
Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023908
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-ethynyl-am...)
Show SMILES Nc1nc(N)c2nc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C21H20N8O5/c1-2-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34)7-8-15(30)31/h1,3-6,9,14H,7-8,10H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase derived either from HeLa or KB cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009200
PNG
(CHEMBL3238374)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C30H30N8O4/c1-36-23(15-20-17-33-27(35-28(20)36)29(40)34-21(16-32)7-5-6-14-31)18-38-26(39)19-37(30(38)41)22-10-12-25(13-11-22)42-24-8-3-2-4-9-24/h2-4,8-13,15,17,21H,5-7,14,18-19,31H2,1H3,(H,34,40)/t21-/m0/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023900
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)/t14-/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009201
PNG
(CHEMBL3238375)
Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N(Cc3cc4cnc(nc4n3C)C(=O)N[C@@H](CCCCN)C#N)C2=O)cc1 |r|
Show InChI InChI=1S/C31H32N8O5/c1-37-23(15-20-17-34-28(36-29(20)37)30(41)35-21(16-33)5-3-4-14-32)18-39-27(40)19-38(31(39)42)22-6-8-25(9-7-22)44-26-12-10-24(43-2)11-13-26/h6-13,15,17,21H,3-5,14,18-19,32H2,1-2H3,(H,35,41)/t21-/m0/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50355952
PNG
(CHEMBL1910421)
Show SMILES CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C21H33N5O2/c1-3-15(2)19(24)21(28)26-18(13-16-9-5-4-6-10-16)20(27)25-17(14-23)11-7-8-12-22/h4-6,9-10,15,17-19H,3,7-8,11-13,22,24H2,1-2H3,(H,25,27)(H,26,28)/t15-,17+,18+,19-/m1/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 21: 6305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.121
BindingDB Entry DOI: 10.7270/Q2DR2VX4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009202
PNG
(CHEMBL3238376)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2ccc(OCc3ccncc3)cc2)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C30H31N9O4/c1-37-24(14-21-16-34-27(36-28(21)37)29(41)35-22(15-32)4-2-3-11-31)17-39-26(40)18-38(30(39)42)23-5-7-25(8-6-23)43-19-20-9-12-33-13-10-20/h5-10,12-14,16,22H,2-4,11,17-19,31H2,1H3,(H,35,41)/t22-/m0/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009204
PNG
(CHEMBL3238378)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2ccc(Oc3ccccc3C(N)=O)cc2)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C31H31N9O5/c1-38-22(14-19-16-35-28(37-29(19)38)30(43)36-20(15-33)6-4-5-13-32)17-40-26(41)18-39(31(40)44)21-9-11-23(12-10-21)45-25-8-3-2-7-24(25)27(34)42/h2-3,7-12,14,16,20H,4-6,13,17-18,32H2,1H3,(H2,34,42)(H,36,43)/t20-/m0/s1
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n/an/a 9.90E+4n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009178
PNG
(CHEMBL3238369)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2cccc(c2)C(N)=O)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C25H27N9O4/c1-32-19(13-34-20(35)14-33(25(34)38)18-7-4-5-15(9-18)21(28)36)10-16-12-29-22(31-23(16)32)24(37)30-17(11-27)6-2-3-8-26/h4-5,7,9-10,12,17H,2-3,6,8,13-14,26H2,1H3,(H2,28,36)(H,30,37)/t17-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009199
PNG
(CHEMBL3238373)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2ccc(OCC#N)cc2)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C26H27N9O4/c1-33-20(12-17-14-30-23(32-24(17)33)25(37)31-18(13-29)4-2-3-9-27)15-35-22(36)16-34(26(35)38)19-5-7-21(8-6-19)39-11-10-28/h5-8,12,14,18H,2-4,9,11,15-16,27H2,1H3,(H,31,37)/t18-/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50009171
PNG
(CHEMBL3238362)
Show SMILES Cn1c(CN2C(=O)CN(C2=O)c2ccc(F)cc2)cc2cnc(nc12)C(=O)N[C@@H](CCCCN)C#N |r|
Show InChI InChI=1S/C24H25FN8O3/c1-31-19(13-33-20(34)14-32(24(33)36)18-7-5-16(25)6-8-18)10-15-12-28-21(30-22(15)31)23(35)29-17(11-27)4-2-3-9-26/h5-8,10,12,17H,2-4,9,13-14,26H2,1H3,(H,29,35)/t17-/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity


Bioorg Med Chem 22: 2339-52 (2014)


Article DOI: 10.1016/j.bmc.2014.02.002
BindingDB Entry DOI: 10.7270/Q2KH0PVJ
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50355960
PNG
(CHEMBL1910642)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)c1)C#N |r|
Show InChI InChI=1S/C37H37FN6O3/c38-30-12-8-26(9-13-30)23-44-24-29(32-6-1-2-7-34(32)44)11-15-36(45)43-33-21-28(37(46)42-31(22-40)5-3-4-18-39)10-14-35(33)47-25-27-16-19-41-20-17-27/h1-2,6-10,12-14,16-17,19-21,24,31H,3-5,11,15,18,23,25,39H2,(H,42,46)(H,43,45)/t31-/m0/s1
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Hiroshima International University

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 21: 6305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.121
BindingDB Entry DOI: 10.7270/Q2DR2VX4
More data for this
Ligand-Target Pair
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