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Compile Data Set for Download or QSAR

Found 2 hits of ki for monomerid = 50028109   
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
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028109
PNG
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)
Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3
PDB
MMDB

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CHEMBL
PC cid
PC sid
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PubMed
1.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028109
PNG
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)
Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
7.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair