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31 similar compounds to monomer 50023642

Wt: 440.2
BDBM50023635
Wt: 488.3
BDBM50023636
Wt: 397.2
BDBM50023637
Wt: 450.2
BDBM50023638
Wt: 425.3
BDBM50023639
Wt: 412.2
BDBM50023640
Wt: 461.1
BDBM50023641
Wt: 425.2
BDBM50023643
Wt: 398.2
BDBM50023644
Wt: 396.2
BDBM50023645
Wt: 427.2
BDBM50023646
Wt: 382.2
BDBM50023647
Wt: 486.4
BDBM50021746
Wt: 508.4
BDBM50021751
Wt: 472.3
BDBM50021752
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 50023635,50023636,50023637,50023638,50023639,50023640,50023641,50023643,50023644,50023645,50023646,50023647,50021746,50021751,50021752   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023636
PNG
(Phosphoric acid mono-{5-[5-(4-benzyloxy-phenyl)-2,...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2
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310n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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610n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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960n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023637
PNG
(Phosphoric acid mono-{5-[5-(4-amino-phenyl)-2,4-di...)
Show SMILES Nc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.13E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023640
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-9(3-5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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1.21E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021746
PNG
(CHEMBL132426 | Phosphoric acid mono-{5-[5-(2,5-dim...)
Show SMILES COc1c(C)c(C)c(OC)c(c1C)-c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H27N2O10P/c1-9-10(2)18(30-5)16(11(3)17(9)29-4)12-7-22(20(25)21-19(12)24)15-6-13(23)14(32-15)8-31-33(26,27)28/h7,13-15,23H,6,8H2,1-5H3,(H,21,24,25)(H2,26,27,28)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023639
PNG
(Phosphoric acid mono-{5-[5-(4-dimethylamino-phenyl...)
Show SMILES CN(C)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/p-2
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1.41E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023641
PNG
(Phosphoric acid mono-{5-[5-(4-bromo-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(Br)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16BrN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.81E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021751
PNG
(CHEMBL134617 | Phosphoric acid mono-{5-[5-(1,4-dim...)
Show SMILES COc1c(C)c(c(OC)c2ccccc12)-c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H25N2O10P/c1-11-18(20(32-3)13-7-5-4-6-12(13)19(11)31-2)14-9-24(22(27)23-21(14)26)17-8-15(25)16(34-17)10-33-35(28,29)30/h4-7,9,15-17,25H,8,10H2,1-3H3,(H,23,26,27)(H2,28,29,30)
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021752
PNG
(CHEMBL134170 | Phosphoric acid mono-{5-[5-(2,5-dim...)
Show SMILES COc1cc(c(OC)c(C)c1C)-c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H25N2O10P/c1-9-10(2)17(29-4)11(5-14(9)28-3)12-7-21(19(24)20-18(12)23)16-6-13(22)15(31-16)8-30-32(25,26)27/h5,7,13,15-16,22H,6,8H2,1-4H3,(H,20,23,24)(H2,25,26,27)
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant (Ki)


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023635
PNG
(4-[1-(4-Hydroxy-5-phosphonooxymethyl-tetrahydro-fu...)
Show SMILES COC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-27-16(22)10-4-2-9(3-5-10)11-7-19(17(23)18-15(11)21)14-6-12(20)13(29-14)8-28-30(24,25)26/h2-5,7,12-14,20H,6,8H2,1H3,(H,18,21,23)(H2,24,25,26)/p-2
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3.99E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023638
PNG
(Phosphoric acid mono-{5-[2,4-dioxo-5-(4-trifluorom...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C(F)(F)F)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16F3N2O8P/c17-16(18,19)9-3-1-8(2-4-9)10-6-21(15(24)20-14(10)23)13-5-11(22)12(29-13)7-28-30(25,26)27/h1-4,6,11-13,22H,5,7H2,(H,20,23,24)(H2,25,26,27)/p-2
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4.93E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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5.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023643
PNG
(Phosphoric acid mono-{5-[5-(4-carbamoyl-phenyl)-2,...)
Show SMILES NC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H18N3O9P/c17-14(21)9-3-1-8(2-4-9)10-6-19(16(23)18-15(10)22)13-5-11(20)12(28-13)7-27-29(24,25)26/h1-4,6,11-13,20H,5,7H2,(H2,17,21)(H,18,22,23)(H2,24,25,26)/p-2
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5.67E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023646
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-nitro-phen...)
Show SMILES OC1CC(OC1CO[P+]([O-])([O-])[O-])n1cc(-c2ccc(cc2)[N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16N3O10P/c19-11-5-13(28-12(11)7-27-29(24,25)26)17-6-10(14(20)16-15(17)21)8-1-3-9(4-2-8)18(22)23/h1-4,6,11-13,19H,5,7H2,(H,16,20,21)(H2,24,25,26)/p-2
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6.42E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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6.80E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023644
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-hydroxy-ph...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(O)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O9P/c18-9-3-1-8(2-4-9)10-6-17(15(21)16-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,18-19H,5,7H2,(H,16,20,21)(H2,22,23,24)/p-2
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7.62E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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8.30E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023636
PNG
(Phosphoric acid mono-{5-[5-(4-benzyloxy-phenyl)-2,...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2
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1.12E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023637
PNG
(Phosphoric acid mono-{5-[5-(4-amino-phenyl)-2,4-di...)
Show SMILES Nc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.13E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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1.22E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023637
PNG
(Phosphoric acid mono-{5-[5-(4-amino-phenyl)-2,4-di...)
Show SMILES Nc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.54E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50023641
PNG
(Phosphoric acid mono-{5-[5-(4-bromo-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(Br)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16BrN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2
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2.17E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023641
PNG
(Phosphoric acid mono-{5-[5-(4-bromo-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(Br)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16BrN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2
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2.92E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023636
PNG
(Phosphoric acid mono-{5-[5-(4-benzyloxy-phenyl)-2,...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2
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2.94E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023640
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-9(3-5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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3.30E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023638
PNG
(Phosphoric acid mono-{5-[2,4-dioxo-5-(4-trifluorom...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C(F)(F)F)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16F3N2O8P/c17-16(18,19)9-3-1-8(2-4-9)10-6-21(15(24)20-14(10)23)13-5-11(22)12(29-13)7-28-30(25,26)27/h1-4,6,11-13,22H,5,7H2,(H,20,23,24)(H2,25,26,27)/p-2
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3.50E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023640
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-9(3-5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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3.94E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023635
PNG
(4-[1-(4-Hydroxy-5-phosphonooxymethyl-tetrahydro-fu...)
Show SMILES COC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-27-16(22)10-4-2-9(3-5-10)11-7-19(17(23)18-15(11)21)14-6-12(20)13(29-14)8-28-30(24,25)26/h2-5,7,12-14,20H,6,8H2,1H3,(H,18,21,23)(H2,24,25,26)/p-2
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4.61E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023639
PNG
(Phosphoric acid mono-{5-[5-(4-dimethylamino-phenyl...)
Show SMILES CN(C)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/p-2
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4.80E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023646
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-nitro-phen...)
Show SMILES OC1CC(OC1CO[P+]([O-])([O-])[O-])n1cc(-c2ccc(cc2)[N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16N3O10P/c19-11-5-13(28-12(11)7-27-29(24,25)26)17-6-10(14(20)16-15(17)21)8-1-3-9(4-2-8)18(22)23/h1-4,6,11-13,19H,5,7H2,(H,16,20,21)(H2,24,25,26)/p-2
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4.83E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023646
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-nitro-phen...)
Show SMILES OC1CC(OC1CO[P+]([O-])([O-])[O-])n1cc(-c2ccc(cc2)[N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16N3O10P/c19-11-5-13(28-12(11)7-27-29(24,25)26)17-6-10(14(20)16-15(17)21)8-1-3-9(4-2-8)18(22)23/h1-4,6,11-13,19H,5,7H2,(H,16,20,21)(H2,24,25,26)/p-2
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5.87E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023639
PNG
(Phosphoric acid mono-{5-[5-(4-dimethylamino-phenyl...)
Show SMILES CN(C)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/p-2
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6.63E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023638
PNG
(Phosphoric acid mono-{5-[2,4-dioxo-5-(4-trifluorom...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C(F)(F)F)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16F3N2O8P/c17-16(18,19)9-3-1-8(2-4-9)10-6-21(15(24)20-14(10)23)13-5-11(22)12(29-13)7-28-30(25,26)27/h1-4,6,11-13,22H,5,7H2,(H,20,23,24)(H2,25,26,27)/p-2
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9.34E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023635
PNG
(4-[1-(4-Hydroxy-5-phosphonooxymethyl-tetrahydro-fu...)
Show SMILES COC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-27-16(22)10-4-2-9(3-5-10)11-7-19(17(23)18-15(11)21)14-6-12(20)13(29-14)8-28-30(24,25)26/h2-5,7,12-14,20H,6,8H2,1H3,(H,18,21,23)(H2,24,25,26)/p-2
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1.03E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023643
PNG
(Phosphoric acid mono-{5-[5-(4-carbamoyl-phenyl)-2,...)
Show SMILES NC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H18N3O9P/c17-14(21)9-3-1-8(2-4-9)10-6-19(16(23)18-15(10)22)13-5-11(20)12(28-13)7-27-29(24,25)26/h1-4,6,11-13,20H,5,7H2,(H2,17,21)(H,18,22,23)(H2,24,25,26)/p-2
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1.13E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023643
PNG
(Phosphoric acid mono-{5-[5-(4-carbamoyl-phenyl)-2,...)
Show SMILES NC(=O)c1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H18N3O9P/c17-14(21)9-3-1-8(2-4-9)10-6-19(16(23)18-15(10)22)13-5-11(20)12(28-13)7-27-29(24,25)26/h1-4,6,11-13,20H,5,7H2,(H2,17,21)(H,18,22,23)(H2,24,25,26)/p-2
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1.19E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023644
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-hydroxy-ph...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(O)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O9P/c18-9-3-1-8(2-4-9)10-6-17(15(21)16-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,18-19H,5,7H2,(H,16,20,21)(H2,22,23,24)/p-2
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1.34E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50023644
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-hydroxy-ph...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(O)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O9P/c18-9-3-1-8(2-4-9)10-6-17(15(21)16-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,18-19H,5,7H2,(H,16,20,21)(H2,22,23,24)/p-2
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1.79E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair