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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022234'   
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


(Homo sapiens (Human))
BDBM50022234
PNG
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)
Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


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