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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM211946'   
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))
BDBM211946
PNG
(US9290459, 56.1 | US9670166, 56.1)
Show SMILES CNC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1ccnc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H18F3N5O5S/c1-28-21(33)31-20(14-4-3-12(11-27)9-17(14)37(2,35)36)19-15(5-6-16(19)32)30(22(31)34)13-7-8-29-18(10-13)23(24,25)26/h3-4,7-10,20H,5-6H2,1-2H3,(H,28,33)
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM211946
PNG
(US9290459, 56.1 | US9670166, 56.1)
Show SMILES CNC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1ccnc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1S/C23H18F3N5O5S/c1-28-21(33)31-20(14-4-3-12(11-27)9-17(14)37(2,35)36)19-15(5-6-16(19)32)30(22(31)34)13-7-8-29-18(10-13)23(24,25)26/h3-4,7-10,20H,5-6H2,1-2H3,(H,28,33)
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