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BDBM50410965 CHEMBL376994

SMILES: CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)c1nnc(o1)-c1cccc(OC)c1

InChI Key: InChIKey=KMWOJLFOMSGXPY-QFIPXVFZSA-N

Data: 4 KI

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 4 hits for monomerid = 50410965   
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))
BDBM50410965
PNG
(CHEMBL376994)
Show SMILES CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)c1nnc(o1)-c1cccc(OC)c1
Show InChI InChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
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37n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50410965
PNG
(CHEMBL376994)
Show SMILES CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)c1nnc(o1)-c1cccc(OC)c1
Show InChI InChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50410965
PNG
(CHEMBL376994)
Show SMILES CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)c1nnc(o1)-c1cccc(OC)c1
Show InChI InChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
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7.50E+3n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50410965
PNG
(CHEMBL376994)
Show SMILES CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)c1nnc(o1)-c1cccc(OC)c1
Show InChI InChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
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PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair