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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'NACHT, LRR and PYD domains-containing protein 3' and Ligand = 'BDBM50012957'   
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
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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UniProtKB/SwissProt

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CHEMBL
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MCE
KEGG
PC cid
PC sid
PDB
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Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages preincubated for 15 mins followed by addition of ATP ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111822
BindingDB Entry DOI: 10.7270/Q2SN0D7D
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP


J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair