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BDBM50223805 CHEMBL442081::N'-(4-chlorophenyl)-N-(5'-deoxy-alpha-D-thymidin-5'-yl)thiourea

SMILES: Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O

InChI Key: InChIKey=ABWFKNMKMWWFOG-MJBXVCDLSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50223805   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223805
PNG
(CHEMBL442081 | N'-(4-chlorophenyl)-N-(5'-deoxy-alp...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase, putative


(Plasmodium falciparum (isolate 3D7))
BDBM50223805
PNG
(CHEMBL442081 | N'-(4-chlorophenyl)-N-(5'-deoxy-alp...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.00E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay


J Med Chem 55: 10948-57 (2012)


Article DOI: 10.1021/jm301328h
BindingDB Entry DOI: 10.7270/Q2H1334S
More data for this
Ligand-Target Pair