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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' AND taxid = 9913   
Target
(Institution)
LigandTarget
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
Thymidylate synthase


(Bos taurus)
BDBM50010328
PNG
(CHEMBL3248468)
Show SMILES CN(C)CCNCc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C14H25N4O8P/c1-17(2)4-3-15-6-9-7-18(14(21)16-13(9)20)12-5-10(19)11(26-12)8-25-27(22,23)24/h7,10-12,15,19H,3-6,8H2,1-2H3,(H,16,20,21)(H2,22,23,24)/t10-,11+,12+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


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PubMed
3.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double r...


J Med Chem 20: 669-73 (1977)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Bos taurus)
BDBM50186267
PNG
(2'-deoxy-5'-uridylic acid | CHEMBL211312 | dUMP)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
KEGG

UniProtKB/SwissProt

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Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PubMed
8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double r...


J Med Chem 20: 669-73 (1977)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Bos taurus)
BDBM50010330
PNG
(CHEMBL3248470)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(CN2CCCC2)c(=O)[nH]c1=O
Show InChI InChI=1S/C14H22N3O8P/c18-10-5-12(25-11(10)8-24-26(21,22)23)17-7-9(13(19)15-14(17)20)6-16-3-1-2-4-16/h7,10-12,18H,1-6,8H2,(H,15,19,20)(H2,21,22,23)/t10-,11+,12+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
4.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by doubl...


J Med Chem 20: 669-73 (1977)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Bos taurus)
BDBM50010329
PNG
(CHEMBL3248469)
Show SMILES CN(C)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H20N3O8P/c1-14(2)4-7-5-15(12(18)13-11(7)17)10-3-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,16H,3-4,6H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t8-,9+,10+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
1.10E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double r...


J Med Chem 20: 669-73 (1977)

More data for this
Ligand-Target Pair