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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Ligand = 'BDBM50022235'   
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 (TS)


(Lactobacillus casei)
BDBM50022235
PNG
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 29: 1754-60 (1986)


BindingDB Entry DOI: 10.7270/Q2K074VD
More data for this
Ligand-Target Pair