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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022239'   
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


(Lactobacillus casei)		BDBM50022239
PNG
(2-[4-(7,9-Diamino-1-oxo-1,2,3,3a,4,5-hexahydro-6,8...)
Show SMILES Nc1nc(N)c2N3C(CC(C3=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C22H24N6O6/c23-18-17-14(26-22(24)27-18)6-5-12-9-13(20(32)28(12)17)10-1-3-11(4-2-10)19(31)25-15(21(33)34)7-8-16(29)30/h1-4,12-13,15H,5-9H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thymidylate synthase (TS) derived from Lactobacillus casei

J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair