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Compile Data Set for Download or QSAR

Found 13 hits from University of California San Francisco   
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)
BDBM50161779
PNG
((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
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PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM40770
PNG
(2-naphthylsulfonyl)
Show SMILES NC(Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(O)=O
Show InChI InChI=1S/C19H17NO5S/c20-18(19(21)22)11-13-5-8-16(9-6-13)25-26(23,24)17-10-7-14-3-1-2-4-15(14)12-17/h1-10,12,18H,11,20H2,(H,21,22)
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PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50161779
PNG
((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM36661
PNG
(5-(dimethylamino)naphthalene-1-sulfonohydrazide | ...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NN
Show InChI InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3
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n/an/a 3.60E+4n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM40768
PNG
(5-dibutylamino-1-naphthylsulfonyl)
Show SMILES CCCCN(CCCC)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1S/C27H34N2O5S/c1-3-5-17-29(18-6-4-2)25-11-7-10-23-22(25)9-8-12-26(23)35(32,33)34-21-15-13-20(14-16-21)19-24(28)27(30)31/h7-16,24H,3-6,17-19,28H2,1-2H3,(H,30,31)
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n/an/a 5.30E+4n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM40771
PNG
(2-naphthylcarbonyl)
Show SMILES NC(Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H17NO4/c21-18(19(22)23)11-13-5-9-17(10-6-13)25-20(24)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11,21H2,(H,22,23)
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM40769
PNG
(4'-(dimethylamino)azobenzene-4-sulfonyl)
Show SMILES CN(C)c1ccc(cc1)\N=N/c1ccc(cc1)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1S/C23H24N4O5S/c1-27(2)19-9-5-17(6-10-19)25-26-18-7-13-21(14-8-18)33(30,31)32-20-11-3-16(4-12-20)15-22(24)23(28)29/h3-14,22H,15,24H2,1-2H3,(H,28,29)/b26-25-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50161779
PNG
((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
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PubMed
n/an/a 1.19E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
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PubMed
n/an/a 1.63E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36661
PNG
(5-(dimethylamino)naphthalene-1-sulfonohydrazide | ...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NN
Show InChI InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3
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PubMed
n/an/a 4.58E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
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n/an/a 7.71E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36661
PNG
(5-(dimethylamino)naphthalene-1-sulfonohydrazide | ...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NN
Show InChI InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3
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n/an/a 1.11E+6n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
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n/an/a 1.17E+6n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair