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Target
NACHT, LRR and PYD domains-containing protein 3
Ligand
BDBM50615088
Substrate
n/a
Meas. Tech.
ChEMBL_2299660
IC50
<1.000000±n/a nM
Citation
 Sabnis, RW 1,2,4-Triazine Derivatives as NLRP3 Inhibitors for Treating Diseases. ACS Med Chem Lett 14:547-548 (2023) [PubMed] 
Target
Name:
NACHT, LRR and PYD domains-containing protein 3
Synonyms:
NLRP3_HUMAN | NLRP3 | C1orf7 | CIAS1 | NALP3 | PYPAF1 | NLRP3 protein
Type:
Enzyme Catalytic Domain
Mol. Mass.:
118173.88
Organism:
Human
Description:
Q96P20
Residue:
1036
Sequence:
MKMASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPKWGSDNARVSNPTVICQEDSIEEEWMGLLEYLSRISICKMKKDYRKKYRKYVRSRFQCIEDRNARLGESVSLNKRYTRLRLIKEHRSQQEREQELLAIGKTKTCESPVSPIKMELLFDPDDEHSEPVHTVVFQGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGDLIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQKAERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFSEAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQQMESGKSLAQTSKTTTAVYVFFLSSLLQPRGGSQEHGLCAHLWGLCSLAADGIWNQKILFEESDLRNHGLQKADVSAFLRMNLFQKEVDCEKFYSFIHMTFQEFFAAMYYLLEEEKEGRTNVPGSRLKLPSRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERTSYLEKKLSCKISQQIRLELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIEINLSTRMDHMVSSFCIENCHRVESLSLGFLHNMPKEEEEEEKEGRHLDMVQCVLPSSSHAACSHGLVNSHLTSSFCRGLFSVLSTSQSLTELDLSDNSLGDPGMRVLCETLQHPGCNIRRLWLGRCGLSHECCFDISLVLSSNQKLVELDLSDNALGDFGIRLLCVGLKHLLCNLKKLWLVSCCLTSACCQDLASVLSTSHSLTRLYVGENALGDSGVAILCEKAKNPQCNLQKLGLVNSGLTSVCCSALSSVLSTNQNLTHLYLRGNTLGDKGIKLLCEGLLHPDCKLQVLELDNCNLTSHCCWDLSTLLTSSQSLRKLSLGNNDLGDLGVMMFCEVLKQQSCLLQNLGLSEMYFNYETKSALETLQEEKPELTVVFEPSW
  
Inhibitor
Name:
BDBM50615088
Synonyms:
CHEMBL5288479
Type:
Small organic molecule
Emp. Form.:
C17H22FN5O2
Mol. Mass.:
347.39
SMILES:
COc1cc(O)c(c(F)c1)-c1nnc(N[C@@H]2CCCN(C)C2)nc1C |r,wD:15.15,(-6,4.23,;-4.66,5,;-3.33,4.23,;-3.33,2.69,;-1.99,1.93,;-1.99,.39,;-.67,2.69,;-.67,4.23,;.67,5,;-2,5,;.67,1.92,;.67,.38,;2,-.38,;3.33,.39,;4.66,-.38,;4.66,-1.92,;6,-2.69,;6,-4.24,;4.66,-5,;3.33,-4.24,;2,-5,;3.33,-2.69,;3.33,1.93,;2,2.69,;2,4.23,)|
Structure:
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