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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM211934'   
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))
BDBM211934
PNG
(US9290459, 52.4 | US9670166, 52.4)
Show SMILES COCCNC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)F)c1ccc(cc1)C#N |t:9|
Show InChI InChI=1S/C25H22F2N4O4/c1-35-12-11-29-24(33)31-22(16-7-5-15(14-28)6-8-16)21-19(9-10-20(21)32)30(25(31)34)18-4-2-3-17(13-18)23(26)27/h2-8,13,22-23H,9-12H2,1H3,(H,29,33)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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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))
BDBM211934
PNG
(US9290459, 52.4 | US9670166, 52.4)
Show SMILES COCCNC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)F)c1ccc(cc1)C#N |t:9|
Show InChI InChI=1S/C25H22F2N4O4/c1-35-12-11-29-24(33)31-22(16-7-5-15(14-28)6-8-16)21-19(9-10-20(21)32)30(25(31)34)18-4-2-3-17(13-18)23(26)27/h2-8,13,22-23H,9-12H2,1H3,(H,29,33)
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