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BDBM39351 CHLOROTHIAZIDE::MLS000028398::SMR000058429::US10172837, Chlorothiazide::cid_2720

SMILES: NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O

InChI Key: InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 3 hits for monomerid = 39351   
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
Genome polyprotein


(West Nile virus)
BDBM39351
PNG
(CHLOROTHIAZIDE | MLS000028398 | SMR000058429 | US1...)
Show SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Show InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
KEGG
PC cid
PC sid
UniChem

Patents

PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM39351
PNG
(CHLOROTHIAZIDE | MLS000028398 | SMR000058429 | US1...)
Show SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Show InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
KEGG
PC cid
PC sid
UniChem

Patents

US Patent
n/an/a 460n/an/an/an/an/an/a



Naia Metabolic, Inc.

US Patent


Assay Description
Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...


US Patent US10172837 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1V5M
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM39351
PNG
(CHLOROTHIAZIDE | MLS000028398 | SMR000058429 | US1...)
Show SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Show InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
KEGG
PC cid
PC sid
UniChem

Patents

PCBioAssay
n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair