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BDBM50291935 4-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-benzoic acid (4S,7S)-2-(2,2-dimethyl-propionyl)-7-methoxy-3-methyl-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-en-4-yl ester::CHEMBL422261

SMILES: CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c1ccc(CSc3nc(=O)c(=O)[nH]n3C)cc1)S2(=O)=O

InChI Key: InChIKey=YGQKIAQDZMBNJU-NFGFVTGESA-N

Data: 1 Kon

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50291935   
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))
BDBM50291935
PNG
(4-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c1ccc(CSc3nc(=O)c(=O)[nH]n3C)cc1)S2(=O)=O
Show InChI InChI=1S/C25H28N4O9S2/c1-12-15(17(30)25(2,3)4)29-20(33)16(37-6)21(29)40(35,36)23(12)38-22(34)14-9-7-13(8-10-14)11-39-24-26-18(31)19(32)27-28(24)5/h7-10,16,21,23H,11H2,1-6H3,(H,27,32)/t16-,21?,23-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/an/an/a 7n/an/a



Pharmacia Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
Tested for the rate constant against Human Leukocyte Elastase (HLE) inactivation


J Med Chem 37: 4003-19 (1994)


Article DOI: 10.1021/jm00049a020
BindingDB Entry DOI: 10.7270/Q2T43S5B
More data for this
Ligand-Target Pair