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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 588.4
BDBM240611

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))
BDBM240611
PNG
(US9409882, 16)
Show SMILES Fc1cc(Cl)cnc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)Sc1ncc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C24H19Cl2F4N5O2S/c25-13-6-16(27)18(32-9-13)23(3-4-23)21(37)35-10-14(7-17(35)19(36)34-22(11-31)1-2-22)38-20-15(26)5-12(8-33-20)24(28,29)30/h5-6,8-9,14,17H,1-4,7,10H2,(H,34,36)/t14-,17+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.03E+3n/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))
BDBM240611
PNG
(US9409882, 16)
Show SMILES Fc1cc(Cl)cnc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)Sc1ncc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C24H19Cl2F4N5O2S/c25-13-6-16(27)18(32-9-13)23(3-4-23)21(37)35-10-14(7-17(35)19(36)34-22(11-31)1-2-22)38-20-15(26)5-12(8-33-20)24(28,29)30/h5-6,8-9,14,17H,1-4,7,10H2,(H,34,36)/t14-,17+/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>2.50E+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