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BDBM50003164 1-[3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carbonyl]-pyrrolidine-2-carboxylic acid::CHEMBL333759

SMILES: CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(O)=O)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O

InChI Key: InChIKey=MOELLVDCRQTWPD-PNBGKUOISA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50003164   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003164
PNG
(1-[3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(O)=O)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C18H21N5O9S2/c1-21-18(19-12(24)13(25)20-21)33-6-8-7-34(30,31)16-11(32-2)15(27)23(16)10(8)14(26)22-5-3-4-9(22)17(28)29/h9,11,16H,3-7H2,1-2H3,(H,20,25)(H,28,29)/t9?,11-,16+/m0/s1
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MMDB

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PC sid
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Similars

Article
PubMed
250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair