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BDBM50169488 (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE::(R)-3,3-dimethyl-1-(5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-yl)butan-2-yl(S)-1,2-dioxo-1-(2-oxooxazolidin-3-ylamino)heptan-3-ylcarbamate::CHEMBL365822::[(S)-1-(2-Oxo-oxazolidin-3-ylaminooxalyl)-pentyl]-carbamic acid (R)-2,2-dimethyl-1-[5-(4-trifluoromethyl-phenyl)-[1,3,4]oxadiazol-2-ylmethyl]-propyl ester

SMILES: CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O

InChI Key: InChIKey=IXXKXSFSQVTOKQ-ZWKOTPCHSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50169488   
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 K


(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 130n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)


(Homo sapiens)
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 5.20E+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 B activity in fluorescence assay with 100 mM NaOAc


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

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 0.129n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 1.60E+5n/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)

More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 1.20E+3n/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)

More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
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n/an/a 7.10E+3n/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)

More data for this
Ligand-Target Pair