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BDBM50410971 CHEMBL378899

SMILES: CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1

InChI Key: InChIKey=XQNARHBXPKVMJL-LROBGIAVSA-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 = 50410971   
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))
BDBM50410971
PNG
(CHEMBL378899)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C28H30F3N5O7/c1-2-7-18(21(37)26-36-35-25(42-26)19-8-6-15-41-19)33-24(40)20(22(38)27(32)13-4-3-5-14-27)34-23(39)16-9-11-17(12-10-16)43-28(29,30)31/h6,8-12,15,18,20H,2-5,7,13-14,32H2,1H3,(H,33,40)(H,34,39)/t18-,20?/m0/s1
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<0.25n/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 L1


(Homo sapiens (Human))
BDBM50410971
PNG
(CHEMBL378899)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C28H30F3N5O7/c1-2-7-18(21(37)26-36-35-25(42-26)19-8-6-15-41-19)33-24(40)20(22(38)27(32)13-4-3-5-14-27)34-23(39)16-9-11-17(12-10-16)43-28(29,30)31/h6,8-12,15,18,20H,2-5,7,13-14,32H2,1H3,(H,33,40)(H,34,39)/t18-,20?/m0/s1
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1.30E+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 (B and K)


(Homo sapiens (Human))
BDBM50410971
PNG
(CHEMBL378899)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C28H30F3N5O7/c1-2-7-18(21(37)26-36-35-25(42-26)19-8-6-15-41-19)33-24(40)20(22(38)27(32)13-4-3-5-14-27)34-23(39)16-9-11-17(12-10-16)43-28(29,30)31/h6,8-12,15,18,20H,2-5,7,13-14,32H2,1H3,(H,33,40)(H,34,39)/t18-,20?/m0/s1
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75n/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
Cathepsin S


(Homo sapiens (Human))
BDBM50410971
PNG
(CHEMBL378899)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C28H30F3N5O7/c1-2-7-18(21(37)26-36-35-25(42-26)19-8-6-15-41-19)33-24(40)20(22(38)27(32)13-4-3-5-14-27)34-23(39)16-9-11-17(12-10-16)43-28(29,30)31/h6,8-12,15,18,20H,2-5,7,13-14,32H2,1H3,(H,33,40)(H,34,39)/t18-,20?/m0/s1
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300n/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