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Compile Data Set for Download or QSAR

Found 60 hits with Last Name = 'nanavati' and Initial = 'nt'   
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


(Homo sapiens (Human))
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 2.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022231
PNG
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022234
PNG
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1
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n/an/a 5.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022235
PNG
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1
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n/an/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
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 |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 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022232
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022233
PNG
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 12n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022235
PNG
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022234
PNG
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022233
PNG
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022231
PNG
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
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 |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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL




J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |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 16n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |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 16n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |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 16n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL




J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022232
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50020285
PNG
(3'-Methoxy-4'Hydroxyclomiphene | 4-{2-Chloro-1-[4-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccc(O)c(OC)c1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-20(12-15-23)26(27(28)21-9-7-6-8-10-21)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26-
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n/an/a 22n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |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 26n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50020286
PNG
(4-{1-Chloro-2-[4-(2-diethylamino-ethoxy)-phenyl]-2...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccc(O)c(OC)c1)\c1ccccc1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-21(12-15-23)26(20-9-7-6-8-10-20)27(28)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26+
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n/an/a 32n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL




J Med Chem 31: 181-5 (1988)


BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50022235
PNG
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50022231
PNG
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50022233
PNG
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50022234
PNG
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50022232
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1
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n/an/a 640n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50020285
PNG
(3'-Methoxy-4'Hydroxyclomiphene | 4-{2-Chloro-1-[4-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccc(O)c(OC)c1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-20(12-15-23)26(27(28)21-9-7-6-8-10-21)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26-
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University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022237
PNG
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(CC3CC3)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27N5O6/c26-25-28-19-8-3-15(11-18(19)23(34)29-25)13-30(12-14-1-2-14)17-6-4-16(5-7-17)22(33)27-20(24(35)36)9-10-21(31)32/h3-8,11,14,20H,1-2,9-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022235
PNG
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1
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n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50020286
PNG
(4-{1-Chloro-2-[4-(2-diethylamino-ethoxy)-phenyl]-2...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccc(O)c(OC)c1)\c1ccccc1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-21(12-15-23)26(20-9-7-6-8-10-20)27(28)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26+
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022231
PNG
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1
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n/an/a 3.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022236
PNG
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)
Show SMILES CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H25N5O6/c1-2-3-12-30(14-15-4-9-19-18(13-15)23(34)29-25(26)28-19)17-7-5-16(6-8-17)22(33)27-20(24(35)36)10-11-21(31)32/h4-9,13,20H,10-12,14H2,1H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022233
PNG
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022232
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022234
PNG
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1
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n/an/a 5.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022237
PNG
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(CC3CC3)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27N5O6/c26-25-28-19-8-3-15(11-18(19)23(34)29-25)13-30(12-14-1-2-14)17-6-4-16(5-7-17)22(33)27-20(24(35)36)9-10-21(31)32/h3-8,11,14,20H,1-2,9-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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 1.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |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 1.70E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair
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