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PubMed code 2428979

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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


(Lactobacillus casei)		BDBM50016343
PNG
(2-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-m...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H43N11O8/c1-43(18-20-17-38-29-27(39-20)28(33)41-32(34)42-29)21-10-8-19(9-11-21)30(49)37-16-3-6-24(45)35-14-2-5-23(44)36-15-4-7-25(46)40-22(31(50)51)12-13-26(47)48/h8-11,17,22H,2-7,12-16,18H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,40,46)(H,47,48)(H,50,51)(H4,33,34,38,41,42)
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 130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM50016340
PNG
(2-[4-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H57N13O10/c1-53(24-26-23-48-37-35(49-26)36(41)51-40(42)52-37)27-14-12-25(13-15-27)38(61)47-22-5-10-32(57)45-20-3-8-30(55)43-18-2-7-29(54)44-19-4-9-31(56)46-21-6-11-33(58)50-28(39(62)63)16-17-34(59)60/h12-15,23,28H,2-11,16-22,24H2,1H3,(H,43,55)(H,44,54)(H,45,57)(H,46,56)(H,47,61)(H,50,58)(H,59,60)(H,62,63)(H4,41,42,48,51,52)
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 172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM50016339
PNG
(2-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C36H50N12O9/c1-48(21-23-20-43-33-31(44-23)32(37)46-36(38)47-33)24-12-10-22(11-13-24)34(55)42-19-4-8-28(51)40-17-2-6-26(49)39-16-3-7-27(50)41-18-5-9-29(52)45-25(35(56)57)14-15-30(53)54/h10-13,20,25H,2-9,14-19,21H2,1H3,(H,39,49)(H,40,51)(H,41,50)(H,42,55)(H,45,52)(H,53,54)(H,56,57)(H4,37,38,43,46,47)
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 189n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM50016342
PNG
(2-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H36N10O7/c1-38(15-17-14-33-25-23(34-17)24(29)36-28(30)37-25)18-8-6-16(7-9-18)26(43)32-13-2-4-20(39)31-12-3-5-21(40)35-19(27(44)45)10-11-22(41)42/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,31,39)(H,32,43)(H,35,40)(H,41,42)(H,44,45)(H4,29,30,33,36,37)
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 205n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM50016341
PNG
(2-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(25)31-24(26)32-21)15-6-4-13(5-7-15)22(37)27-10-2-3-17(34)30-16(23(38)39)8-9-18(35)36/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,27,37)(H,30,34)(H,35,36)(H,38,39)(H4,25,26,28,31,32)
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 336n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50016341
PNG
(2-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(25)31-24(26)32-21)15-6-4-13(5-7-15)22(37)27-10-2-3-17(34)30-16(23(38)39)8-9-18(35)36/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,27,37)(H,30,34)(H,35,36)(H,38,39)(H4,25,26,28,31,32)
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n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50016342
PNG
(2-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H36N10O7/c1-38(15-17-14-33-25-23(34-17)24(29)36-28(30)37-25)18-8-6-16(7-9-18)26(43)32-13-2-4-20(39)31-12-3-5-21(40)35-19(27(44)45)10-11-22(41)42/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,31,39)(H,32,43)(H,35,40)(H,41,42)(H,44,45)(H4,29,30,33,36,37)
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50016343
PNG
(2-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-m...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H43N11O8/c1-43(18-20-17-38-29-27(39-20)28(33)41-32(34)42-29)21-10-8-19(9-11-21)30(49)37-16-3-6-24(45)35-14-2-5-23(44)36-15-4-7-25(46)40-22(31(50)51)12-13-26(47)48/h8-11,17,22H,2-7,12-16,18H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,40,46)(H,47,48)(H,50,51)(H4,33,34,38,41,42)
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n/an/a 310n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50016339
PNG
(2-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C36H50N12O9/c1-48(21-23-20-43-33-31(44-23)32(37)46-36(38)47-33)24-12-10-22(11-13-24)34(55)42-19-4-8-28(51)40-17-2-6-26(49)39-16-3-7-27(50)41-18-5-9-29(52)45-25(35(56)57)14-15-30(53)54/h10-13,20,25H,2-9,14-19,21H2,1H3,(H,39,49)(H,40,51)(H,41,50)(H,42,55)(H,45,52)(H,53,54)(H,56,57)(H4,37,38,43,46,47)
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n/an/a 540n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50016340
PNG
(2-[4-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H57N13O10/c1-53(24-26-23-48-37-35(49-26)36(41)51-40(42)52-37)27-14-12-25(13-15-27)38(61)47-22-5-10-32(57)45-20-3-8-30(55)43-18-2-7-29(54)44-19-4-9-31(56)46-21-6-11-33(58)50-28(39(62)63)16-17-34(59)60/h12-15,23,28H,2-11,16-22,24H2,1H3,(H,43,55)(H,44,54)(H,45,57)(H,46,56)(H,47,61)(H,50,58)(H,59,60)(H,62,63)(H4,41,42,48,51,52)
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n/an/a 840n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells

J Med Chem 29: 1872-6 (1986)


BindingDB Entry DOI: 10.7270/Q2JH3K4Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%