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3 similar compounds to monomer 50208836

Compile data set for download or QSAR
Wt: 492.6
BDBM50208838
Wt: 534.7
BDBM50208841
Wt: 480.6
BDBM50208856

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50208838,50208841,50208856   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50208838
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES O=C(C[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C29H40N4O3/c30-20-29(10-11-33(21-29)26-8-2-1-3-9-26)31-28(35)25(19-27(34)32-12-14-36-15-13-32)18-22-16-23-6-4-5-7-24(23)17-22/h4-7,22,25-26H,1-3,8-19,21H2,(H,31,35)/t25-,29+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208841
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)
Show SMILES O=C(C[C@@H](CC1CCC(CC1)c1ccccc1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C32H46N4O3/c33-23-32(15-16-36(24-32)29-9-5-2-6-10-29)34-31(38)28(22-30(37)35-17-19-39-20-18-35)21-25-11-13-27(14-12-25)26-7-3-1-4-8-26/h1,3-4,7-8,25,27-29H,2,5-6,9-22,24H2,(H,34,38)/t25?,27?,28-,32+/m1/s1
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n/an/a 3.14E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208856
PNG
((R)-N-((R)-3-cyano-1-phenethylpyrrolidin-3-yl)-2-(...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CCc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)/t25-,28+/m1/s1
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n/an/an/a 15.2n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208856
PNG
((R)-N-((R)-3-cyano-1-phenethylpyrrolidin-3-yl)-2-(...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CCc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)/t25-,28+/m1/s1
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n/an/a 22.3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208838
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES O=C(C[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C29H40N4O3/c30-20-29(10-11-33(21-29)26-8-2-1-3-9-26)31-28(35)25(19-27(34)32-12-14-36-15-13-32)18-22-16-23-6-4-5-7-24(23)17-22/h4-7,22,25-26H,1-3,8-19,21H2,(H,31,35)/t25-,29+/m1/s1
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n/an/an/a 23.1n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair