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BDBM103359 US8552202, Compound 10

SMILES: C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12

InChI Key: InChIKey=DRETYBQYKAFRPH-BHOULKKZSA-N

Data: 5 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 5 hits for monomerid = 103359   
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))
BDBM103359
PNG
(US8552202, Compound 10)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|
Show InChI InChI=1S/C23H28N6O4/c1-14-5-7-15(8-6-14)20(23(32)28-10-9-19-21(28)18(30)12-33-19)25-22(31)16-3-2-4-17(11-16)29-13-24-26-27-29/h2-4,11,13-15,19-21H,5-10,12H2,1H3,(H,25,31)/t14-,15-,19-,20+,21-/m1/s1
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US Patent
79n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM103359
PNG
(US8552202, Compound 10)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|
Show InChI InChI=1S/C23H28N6O4/c1-14-5-7-15(8-6-14)20(23(32)28-10-9-19-21(28)18(30)12-33-19)25-22(31)16-3-2-4-17(11-16)29-13-24-26-27-29/h2-4,11,13-15,19-21H,5-10,12H2,1H3,(H,25,31)/t14-,15-,19-,20+,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM103359
PNG
(US8552202, Compound 10)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|
Show InChI InChI=1S/C23H28N6O4/c1-14-5-7-15(8-6-14)20(23(32)28-10-9-19-21(28)18(30)12-33-19)25-22(31)16-3-2-4-17(11-16)29-13-24-26-27-29/h2-4,11,13-15,19-21H,5-10,12H2,1H3,(H,25,31)/t14-,15-,19-,20+,21-/m1/s1
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US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM103359
PNG
(US8552202, Compound 10)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|
Show InChI InChI=1S/C23H28N6O4/c1-14-5-7-15(8-6-14)20(23(32)28-10-9-19-21(28)18(30)12-33-19)25-22(31)16-3-2-4-17(11-16)29-13-24-26-27-29/h2-4,11,13-15,19-21H,5-10,12H2,1H3,(H,25,31)/t14-,15-,19-,20+,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM103359
PNG
(US8552202, Compound 10)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|
Show InChI InChI=1S/C23H28N6O4/c1-14-5-7-15(8-6-14)20(23(32)28-10-9-19-21(28)18(30)12-33-19)25-22(31)16-3-2-4-17(11-16)29-13-24-26-27-29/h2-4,11,13-15,19-21H,5-10,12H2,1H3,(H,25,31)/t14-,15-,19-,20+,21-/m1/s1
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US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair