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BDBM50524382 CHEMBL4559996

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)-c1ccsc1

InChI Key: InChIKey=UXKNTUXJYSDVTH-LHNIVKCTSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50524382   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine kinase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50524382
PNG
(CHEMBL4559996)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)-c1ccsc1
Show InChI InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 197n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli...


J Med Chem 62: 4483-4499 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00020
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)