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Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'saxena' and Initial = 'p'   
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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0.000340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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30n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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37n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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60n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398390
PNG
(CHEMBL2177120)
Show SMILES CCc1cc(ccc1NCc1cnc2nc(N)nc(N)c2n1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-10-15(21(32)31-8-6-14(7-9-31)22(33)34-2)4-5-17(13)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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78n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398389
PNG
(CHEMBL2178601)
Show SMILES CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
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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180n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398396
PNG
(CHEMBL2178600)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cn1
Show InChI InChI=1S/C20H23N9O3/c1-32-19(31)11-4-6-29(7-5-11)18(30)14-3-2-12(8-24-14)23-9-13-10-25-17-15(26-13)16(21)27-20(22)28-17/h2-3,8,10-11,23H,4-7,9H2,1H3,(H4,21,22,25,27,28)
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210n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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390n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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590n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
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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600n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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800n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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4.17E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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4.33E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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4.68E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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1.00E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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1.54E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070024
PNG
(CHEMBL3125097)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-,32-/s2
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2.60E+4n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by dixon-plot method


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070027
PNG
(CHEMBL3407789)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Show InChI InChI=1/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/s2
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6.00E+4n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Mixed-type inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by dixon-plot method


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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6.40E+4n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070027
PNG
(CHEMBL3407789)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Show InChI InChI=1/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/s2
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7.80E+4n/an/an/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by dixon-plot method


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070032
PNG
(CHEMBL3407790)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/s2
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070035
PNG
(CHEMBL3407793)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/s2
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070032
PNG
(CHEMBL3407790)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/s2
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070036
PNG
(CHEMBL3407794)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1/C34H58N10O15S/c1-14(2)9-18(28(52)42-21(12-46)31(55)44-22(13-60)32(56)39-17(34(58)59)5-7-23(35)47)40-27(51)16(6-8-25(49)50)38-30(54)20(11-45)43-29(53)19(10-24(36)48)41-33(57)26(37)15(3)4/h14-22,26,45-46,60H,5-13,37H2,1-4H3,(H2,35,47)(H2,36,48)(H,38,54)(H,39,56)(H,40,51)(H,41,57)(H,42,52)(H,43,53)(H,44,55)(H,49,50)(H,58,59)/t16-,17-,18-,19-,20-,21-,22-,26-/s2
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070032
PNG
(CHEMBL3407790)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/s2
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n/an/a 5.20E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070036
PNG
(CHEMBL3407794)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1/C34H58N10O15S/c1-14(2)9-18(28(52)42-21(12-46)31(55)44-22(13-60)32(56)39-17(34(58)59)5-7-23(35)47)40-27(51)16(6-8-25(49)50)38-30(54)20(11-45)43-29(53)19(10-24(36)48)41-33(57)26(37)15(3)4/h14-22,26,45-46,60H,5-13,37H2,1-4H3,(H2,35,47)(H2,36,48)(H,38,54)(H,39,56)(H,40,51)(H,41,57)(H,42,52)(H,43,53)(H,44,55)(H,49,50)(H,58,59)/t16-,17-,18-,19-,20-,21-,22-,26-/s2
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n/an/a 5.30E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070033
PNG
(CHEMBL3407791)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/s2
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n/an/a 5.60E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070024
PNG
(CHEMBL3125097)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-,32-/s2
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070035
PNG
(CHEMBL3407793)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/s2
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070035
PNG
(CHEMBL3407793)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/s2
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070027
PNG
(CHEMBL3407789)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Show InChI InChI=1/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/s2
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n/an/a 6.30E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070027
PNG
(CHEMBL3407789)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Show InChI InChI=1/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/s2
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n/an/a 6.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070024
PNG
(CHEMBL3125097)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-,32-/s2
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n/an/a 6.70E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070027
PNG
(CHEMBL3407789)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Show InChI InChI=1/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/s2
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n/an/a 6.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070031
PNG
(CHEMBL3125089)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27+,28-,29-,30-,31-,32-/s2
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n/an/a 6.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070033
PNG
(CHEMBL3407791)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/s2
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n/an/a 7.10E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070034
PNG
(CHEMBL3407792)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070024
PNG
(CHEMBL3125097)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-,32-/s2
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070034
PNG
(CHEMBL3407792)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 8.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070033
PNG
(CHEMBL3407791)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/s2
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n/an/a 8.10E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070034
PNG
(CHEMBL3407792)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 8.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070036
PNG
(CHEMBL3407794)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1/C34H58N10O15S/c1-14(2)9-18(28(52)42-21(12-46)31(55)44-22(13-60)32(56)39-17(34(58)59)5-7-23(35)47)40-27(51)16(6-8-25(49)50)38-30(54)20(11-45)43-29(53)19(10-24(36)48)41-33(57)26(37)15(3)4/h14-22,26,45-46,60H,5-13,37H2,1-4H3,(H2,35,47)(H2,36,48)(H,38,54)(H,39,56)(H,40,51)(H,41,57)(H,42,52)(H,43,53)(H,44,55)(H,49,50)(H,58,59)/t16-,17-,18-,19-,20-,21-,22-,26-/s2
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n/an/a 8.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070031
PNG
(CHEMBL3125089)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/t25-,26-,27+,28-,29-,30-,31-,32-/s2
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n/an/a 1.52E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070034
PNG
(CHEMBL3407792)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 1.88E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase L198A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070036
PNG
(CHEMBL3407794)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1/C34H58N10O15S/c1-14(2)9-18(28(52)42-21(12-46)31(55)44-22(13-60)32(56)39-17(34(58)59)5-7-23(35)47)40-27(51)16(6-8-25(49)50)38-30(54)20(11-45)43-29(53)19(10-24(36)48)41-33(57)26(37)15(3)4/h14-22,26,45-46,60H,5-13,37H2,1-4H3,(H2,35,47)(H2,36,48)(H,38,54)(H,39,56)(H,40,51)(H,41,57)(H,42,52)(H,43,53)(H,44,55)(H,49,50)(H,58,59)/t16-,17-,18-,19-,20-,21-,22-,26-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase F59A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070035
PNG
(CHEMBL3407793)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase F59A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070034
PNG
(CHEMBL3407792)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase F59A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50070032
PNG
(CHEMBL3407790)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|
Show InChI InChI=1/C40H63N9O15S/c1-19(2)13-26(36(59)47-28(40(63)64)15-21-5-7-22(52)8-6-21)45-34(57)24(9-11-31(42)53)44-39(62)30(18-65)49-38(61)29(17-51)48-37(60)27(14-20(3)4)46-35(58)25(10-12-32(54)55)43-33(56)23(41)16-50/h5-8,19-20,23-30,50-52,65H,9-18,41H2,1-4H3,(H2,42,53)(H,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,29-,30-/s2
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n/an/a 3.00E+5n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human thymidylate synthase F59A mutant after 1 hr by UV-visible spectrophotometry


J Med Chem 58: 1012-8 (2015)


Article DOI: 10.1021/jm5011176
BindingDB Entry DOI: 10.7270/Q2N87CH6
More data for this
Ligand-Target Pair
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