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BDBM211871 US9290459, 42.2::US9670166, 42.2

SMILES: O[C@H]1CCC[C@H]1NC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N

InChI Key: InChIKey=DODGRUXHYKDDNK-JPWXYBMDNA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 211871   
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))
BDBM211871
PNG
(US9290459, 42.2 | US9670166, 42.2)
Show SMILES O[C@H]1CCC[C@H]1NC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1/C27H23F3N4O4/c28-27(29,30)17-3-1-4-18(13-17)33-20-11-12-22(36)23(20)24(16-9-7-15(14-31)8-10-16)34(26(33)38)25(37)32-19-5-2-6-21(19)35/h1,3-4,7-10,13,19,21,24,35H,2,5-6,11-12H2,(H,32,37)/t19-,21+,24?/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.90n/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))
BDBM211871
PNG
(US9290459, 42.2 | US9670166, 42.2)
Show SMILES O[C@H]1CCC[C@H]1NC(=O)N1C(C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1/C27H23F3N4O4/c28-27(29,30)17-3-1-4-18(13-17)33-20-11-12-22(36)23(20)24(16-9-7-15(14-31)8-10-16)34(26(33)38)25(37)32-19-5-2-6-21(19)35/h1,3-4,7-10,13,19,21,24,35H,2,5-6,11-12H2,(H,32,37)/t19-,21+,24?/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.90n/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