Found 50 hits with Last Name = 'guaitoli' and Initial = 'g' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022238
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50399277
(CHEMBL2180553)Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying mTHF levels by spectrophotometry based Linewe... |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50399277
(CHEMBL2180553)Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying dUMP levels by spectrophotometry based Linewe... |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50330849
(4-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin...)Show InChI InChI=1S/C15H9ClN4/c16-13-15-19-18-14(10-6-2-1-3-7-10)20(15)12-9-5-4-8-11(12)17-13/h1-9H | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli BL21 |
Bioorg Med Chem 18: 7773-85 (2010)
Article DOI: 10.1016/j.bmc.2010.09.065
BindingDB Entry DOI: 10.7270/Q21J9B00 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50070024
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070027
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.50E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.20E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.30E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.70E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.70E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.20E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.30E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.50E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.70E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070031
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.80E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.80E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50399278
(CHEMBL2180552)Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(N)cc2)c1=O Show InChI InChI=1S/C21H23N3O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13,22H2,1H3,(H,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50070033
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.50E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.50E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.10E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.80E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.80E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50399277
(CHEMBL2180553)Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50399276
(CHEMBL2180555)Show SMILES COc1ccc(C)cc1NC(=O)C(=O)N\N=C\c1ccc(OCC(N)=O)cc1 Show InChI InChI=1S/C19H20N4O5/c1-12-3-8-16(27-2)15(9-12)22-18(25)19(26)23-21-10-13-4-6-14(7-5-13)28-11-17(20)24/h3-10H,11H2,1-2H3,(H2,20,24)(H,22,25)(H,23,26)/b21-10+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.12E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50070031
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.52E+5 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.88E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070035
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070027
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070024
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070031
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070031
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070036
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070035
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070027
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070032
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070033
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070031
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50070024
(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=1S/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-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50399275
(CHEMBL1973426)Show SMILES OCCNCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C17H20N4O6/c22-9-7-18-6-8-21-10-13(14(23)19-16(21)25)15(24)20-17(26)27-11-12-4-2-1-3-5-12/h1-5,10,18,22H,6-9,11H2,(H,19,23,25)(H,20,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.19E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair | |
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