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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 583.0
BDBM240641

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Cathepsin S


(Homo sapiens (Human))
BDBM240641
PNG
(US9409882, 46)
Show SMILES Fc1cc(Cl)cnc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1-n1cccn1 |r|
Show InChI InChI=1S/C27H24ClFN6O4S/c28-17-12-19(29)23(31-14-17)27(8-9-27)25(37)34-15-18(13-21(34)24(36)33-26(16-30)6-7-26)40(38,39)22-5-2-1-4-20(22)35-11-3-10-32-35/h1-5,10-12,14,18,21H,6-9,13,15H2,(H,33,36)/t18-,21+/m1/s1
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MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 159n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM240641
PNG
(US9409882, 46)
Show SMILES Fc1cc(Cl)cnc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1-n1cccn1 |r|
Show InChI InChI=1S/C27H24ClFN6O4S/c28-17-12-19(29)23(31-14-17)27(8-9-27)25(37)34-15-18(13-21(34)24(36)33-26(16-30)6-7-26)40(38,39)22-5-2-1-4-20(22)35-11-3-10-32-35/h1-5,10-12,14,18,21H,6-9,13,15H2,(H,33,36)/t18-,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.74E+4n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair