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BDBM50498068 CHEMBL3394234

SMILES: CC(C)c1ccc(COc2cccc-3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(cc2)C(O)=O)cc1

InChI Key: InChIKey=CFDCPGFHQPXLKO-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50498068   
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)		BDBM50498068
PNG
(CHEMBL3394234)
Show SMILES CC(C)c1ccc(COc2cccc-3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H26N2O4/c1-18(2)20-8-6-19(7-9-20)17-37-27-5-3-4-24-23(27)14-15-25-28(26(16-32)30(34)33-29(24)25)21-10-12-22(13-11-21)31(35)36/h3-13,18H,14-15,17H2,1-2H3,(H,33,34)(H,35,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay

J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair