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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM211923'   
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
Neutrophil elastase


(Homo sapiens (Human))
BDBM211923
PNG
(US9290459, 50.7 | US9670166, 50.7)
Show SMILES CCS(=O)(=O)c1cc(ccc1C1N(C(=O)NC)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |c:21|
Show InChI InChI=1S/C25H21F3N4O5S/c1-3-38(36,37)20-11-14(13-29)7-8-17(20)22-21-18(9-10-19(21)33)31(24(35)32(22)23(34)30-2)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,34)
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/a7.525



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...


US Patent US9670166 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4T8F
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM211923
PNG
(US9290459, 50.7 | US9670166, 50.7)
Show SMILES CCS(=O)(=O)c1cc(ccc1C1N(C(=O)NC)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |c:21|
Show InChI InChI=1S/C25H21F3N4O5S/c1-3-38(36,37)20-11-14(13-29)7-8-17(20)22-21-18(9-10-19(21)33)31(24(35)32(22)23(34)30-2)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/a7.525



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...


US Patent US9290459 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6QD5
More data for this
Ligand-Target Pair