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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase/GAR transformylase/AICAR transformylase' and Ligand = 'BDBM50231342'   
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))
BDBM50231342
PNG
(CHEMBL118750)
Show SMILES Nc1nc(O)c2c(ccc3ccc(NS(=O)(=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc23)n1
Show InChI InChI=1S/C24H21N5O8S/c25-24-27-17-8-4-12-1-5-14(11-16(12)20(17)22(33)28-24)29-38(36,37)15-6-2-13(3-7-15)21(32)26-18(23(34)35)9-10-19(30)31/h1-8,11,18,29H,9-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...


J Med Chem 36: 3464-71 (1993)


Article DOI: 10.1021/jm00074a030
BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair