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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM211867'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM211867
PNG
(US9290459, 41.30 | US9670166, 41.30)
Show SMILES CC1(CCS(=O)(=O)C1)NC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H23F3N4O5S/c1-26(11-12-40(38,39)15-26)32-24(36)34-23(17-7-5-16(14-31)6-8-17)22-20(9-10-21(22)35)33(25(34)37)19-4-2-3-18(13-19)27(28,29)30/h2-8,13,23H,9-12,15H2,1H3,(H,32,36)
PDB
MMDB

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B.MOAD
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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
Leukocyte elastase


(Homo sapiens (Human))
BDBM211867
PNG
(US9290459, 41.30 | US9670166, 41.30)
Show SMILES CC1(CCS(=O)(=O)C1)NC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H23F3N4O5S/c1-26(11-12-40(38,39)15-26)32-24(36)34-23(17-7-5-16(14-31)6-8-17)22-20(9-10-21(22)35)33(25(34)37)19-4-2-3-18(13-19)27(28,29)30/h2-8,13,23H,9-12,15H2,1H3,(H,32,36)
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