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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50044424   
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
Dihydrofolate reductase


(Lactobacillus casei)
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
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 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016789
PNG
(CHEMBL3273846)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H24N8O5/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/h2-5,13H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016790
PNG
(CHEMBL3273847)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(C)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H26N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,14H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t14-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016791
PNG
(CHEMBL3273855)
Show SMILES CN(CC1CNc2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H26N8O5/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/h2-5,11,13,24H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t11?,13-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016801
PNG
(CHEMBL3273849)
Show SMILES CCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C24H32N8O5/c1-3-4-11-32-13-15(27-19-20(25)29-24(26)30-21(19)32)12-31(2)16-7-5-14(6-8-16)22(35)28-17(23(36)37)9-10-18(33)34/h5-8,17H,3-4,9-13H2,1-2H3,(H,28,35)(H,33,34)(H,36,37)(H4,25,26,29,30)/t17-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016796
PNG
(CHEMBL3273852)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccccc2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H30N8O5/c1-34(19-9-7-17(8-10-19)25(38)31-20(26(39)40)11-12-21(36)37)14-18-15-35(13-16-5-3-2-4-6-16)24-22(30-18)23(28)32-27(29)33-24/h2-10,20H,11-15H2,1H3,(H,31,38)(H,36,37)(H,39,40)(H4,28,29,32,33)/t20-/m0/s1
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n/an/a 740n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016800
PNG
(CHEMBL3273851)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(CC2CCCCC2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H36N8O5/c1-34(19-9-7-17(8-10-19)25(38)31-20(26(39)40)11-12-21(36)37)14-18-15-35(13-16-5-3-2-4-6-16)24-22(30-18)23(28)32-27(29)33-24/h7-10,16,20H,2-6,11-15H2,1H3,(H,31,38)(H,36,37)(H,39,40)(H4,28,29,32,33)/t20-/m0/s1
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n/an/a 869n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016802
PNG
(CHEMBL3273848)
Show SMILES CCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C22H28N8O5/c1-3-30-11-13(25-17-18(23)27-22(24)28-19(17)30)10-29(2)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,15H,3,8-11H2,1-2H3,(H,26,33)(H,31,32)(H,34,35)(H4,23,24,27,28)/t15-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016789
PNG
(CHEMBL3273846)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H24N8O5/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/h2-5,13H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016804
PNG
(CHEMBL3273850)
Show SMILES CCCCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C26H36N8O5/c1-3-4-5-6-13-34-15-17(29-21-22(27)31-26(28)32-23(21)34)14-33(2)18-9-7-16(8-10-18)24(37)30-19(25(38)39)11-12-20(35)36/h7-10,19H,3-6,11-15H2,1-2H3,(H,30,37)(H,35,36)(H,38,39)(H4,27,28,31,32)/t19-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016803
PNG
(CHEMBL3274179)
Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016797
PNG
(CHEMBL3273853)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H28Cl2N8O5/c1-36(17-5-3-15(4-6-17)25(40)33-20(26(41)42)8-9-21(38)39)12-16-13-37(11-14-2-7-18(28)19(29)10-14)24-22(32-16)23(30)34-27(31)35-24/h2-7,10,20H,8-9,11-13H2,1H3,(H,33,40)(H,38,39)(H,41,42)(H4,30,31,34,35)/t20-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016790
PNG
(CHEMBL3273847)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(C)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H26N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,14H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t14-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016798
PNG
(CHEMBL3273854)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016791
PNG
(CHEMBL3273855)
Show SMILES CN(CC1CNc2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H26N8O5/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/h2-5,11,13,24H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t11?,13-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016796
PNG
(CHEMBL3273852)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccccc2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H30N8O5/c1-34(19-9-7-17(8-10-19)25(38)31-20(26(39)40)11-12-21(36)37)14-18-15-35(13-16-5-3-2-4-6-16)24-22(30-18)23(28)32-27(29)33-24/h2-10,20H,11-15H2,1H3,(H,31,38)(H,36,37)(H,39,40)(H4,28,29,32,33)/t20-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016797
PNG
(CHEMBL3273853)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H28Cl2N8O5/c1-36(17-5-3-15(4-6-17)25(40)33-20(26(41)42)8-9-21(38)39)12-16-13-37(11-14-2-7-18(28)19(29)10-14)24-22(32-16)23(30)34-27(31)35-24/h2-7,10,20H,8-9,11-13H2,1H3,(H,33,40)(H,38,39)(H,41,42)(H4,30,31,34,35)/t20-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016798
PNG
(CHEMBL3273854)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016800
PNG
(CHEMBL3273851)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(CC2CCCCC2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H36N8O5/c1-34(19-9-7-17(8-10-19)25(38)31-20(26(39)40)11-12-21(36)37)14-18-15-35(13-16-5-3-2-4-6-16)24-22(30-18)23(28)32-27(29)33-24/h7-10,16,20H,2-6,11-15H2,1H3,(H,31,38)(H,36,37)(H,39,40)(H4,28,29,32,33)/t20-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016801
PNG
(CHEMBL3273849)
Show SMILES CCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C24H32N8O5/c1-3-4-11-32-13-15(27-19-20(25)29-24(26)30-21(19)32)12-31(2)16-7-5-14(6-8-16)22(35)28-17(23(36)37)9-10-18(33)34/h5-8,17H,3-4,9-13H2,1-2H3,(H,28,35)(H,33,34)(H,36,37)(H4,25,26,29,30)/t17-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016802
PNG
(CHEMBL3273848)
Show SMILES CCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C22H28N8O5/c1-3-30-11-13(25-17-18(23)27-22(24)28-19(17)30)10-29(2)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,15H,3,8-11H2,1-2H3,(H,26,33)(H,31,32)(H,34,35)(H4,23,24,27,28)/t15-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016803
PNG
(CHEMBL3274179)
Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016804
PNG
(CHEMBL3273850)
Show SMILES CCCCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12
Show InChI InChI=1S/C26H36N8O5/c1-3-4-5-6-13-34-15-17(29-21-22(27)31-26(28)32-23(21)34)14-33(2)18-9-7-16(8-10-18)24(37)30-19(25(38)39)11-12-20(35)36/h7-10,19H,3-6,11-15H2,1-2H3,(H,30,37)(H,35,36)(H,38,39)(H4,27,28,31,32)/t19-/m0/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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
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>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair