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BDBM50169497 (S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)butan-2-yl(S)-1,2-dioxo-1-(thiazol-2-ylamino)heptan-3-ylcarbamate::CHEMBL187864::[(S)-1-(Thiazol-2-ylaminooxalyl)-pentyl]-carbamic acid (S)-2,2-dimethyl-1-[4-(4-trifluoromethyl-phenyl)-imidazol-1-ylmethyl]-propyl ester

SMILES: CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1

InChI Key: InChIKey=MCTBHWIGQYRUBZ-PZJWPPBQSA-N

Data: 6 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 6 hits for monomerid = 50169497   
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 L1


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 5.75n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Eur J Med Chem 45: 667-81 (2010)


Article DOI: 10.1016/j.ejmech.2009.11.010
BindingDB Entry DOI: 10.7270/Q29C6ZP1
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 8.70E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50169497
PNG
((S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C27H32F3N5O4S/c1-5-6-7-19(22(36)23(37)34-24-31-12-13-40-24)33-25(38)39-21(26(2,3)4)15-35-14-20(32-16-35)17-8-10-18(11-9-17)27(28,29)30/h8-14,16,19,21H,5-7,15H2,1-4H3,(H,33,38)(H,31,34,37)/t19-,21+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc


Bioorg Med Chem Lett 15: 3540-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.062
BindingDB Entry DOI: 10.7270/Q2FQ9W59
More data for this
Ligand-Target Pair