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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 406.4
BDBM150379
Wt: 406.4
BDBM150570

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150570
PNG
(US10238633, Example 244 | US8987249, 244 | US97136...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19-,21-/m0/s1
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n/an/a 3.70n/an/an/an/a6.025



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Microtiterplates (Optiplate-384 F) were purchased from PerkinElmer (Prod. No. 6007270). The substrate Gly-Arg-AMC was from Biotrend (Prod....


US Patent US9713606 (2017)


BindingDB Entry DOI: 10.7270/Q21G0P8M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150570
PNG
(US10238633, Example 244 | US8987249, 244 | US97136...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19-,21-/m0/s1
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US Patent
n/an/a 3.70n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 μg/ml, respectively), and then activated by mixing in a 1:2 ratio with ...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q22R3TZF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150570
PNG
(US10238633, Example 244 | US8987249, 244 | US97136...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19-,21-/m0/s1
PDB

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US Patent
n/an/a 3.70n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cys...


US Patent US8987249 (2015)


BindingDB Entry DOI: 10.7270/Q2KP80WG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150379
PNG
(US10238633, Example 53 | US8987249, 53 | US9713606...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19?,21-/m0/s1
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US Patent
n/an/a 7.90n/an/an/an/a6.025



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Microtiterplates (Optiplate-384 F) were purchased from PerkinElmer (Prod. No. 6007270). The substrate Gly-Arg-AMC was from Biotrend (Prod....


US Patent US9713606 (2017)


BindingDB Entry DOI: 10.7270/Q21G0P8M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150379
PNG
(US10238633, Example 53 | US8987249, 53 | US9713606...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19?,21-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 μg/ml, respectively), and then activated by mixing in a 1:2 ratio with ...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q22R3TZF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM150379
PNG
(US10238633, Example 53 | US8987249, 53 | US9713606...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19?,21-/m0/s1
PDB

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US Patent
n/an/a 7.90n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The recombinant human DPPI was diluted in TAGZyme buffer to 1 U/ml (38.1 ug/ml, respectively), and then activated by mixing in a 1:2 ratio with a Cys...


US Patent US8987249 (2015)


BindingDB Entry DOI: 10.7270/Q2KP80WG
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM150570
PNG
(US10238633, Example 244 | US8987249, 244 | US97136...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19-,21-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
To activate the proenzyme, 5 μl procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 μL te...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q22R3TZF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM150570
PNG
(US10238633, Example 244 | US8987249, 244 | US97136...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19-,21-/m0/s1
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US Patent
n/an/a 2.00E+3n/an/an/an/a3.525



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Microtiterplates (Optiplate-384 F were purchased from PerkinElmer (Prod. No. 6007270). The substrate Z-Gly-Pro-Arg-AMC was from Biomol (Pr...


US Patent US9713606 (2017)


BindingDB Entry DOI: 10.7270/Q21G0P8M
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM150379
PNG
(US10238633, Example 53 | US8987249, 53 | US9713606...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19?,21-/m0/s1
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US Patent
n/an/a 4.10E+3n/an/an/an/a3.525



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Materials: Microtiterplates (Optiplate-384 F were purchased from PerkinElmer (Prod. No. 6007270). The substrate Z-Gly-Pro-Arg-AMC was from Biomol (Pr...


US Patent US9713606 (2017)


BindingDB Entry DOI: 10.7270/Q21G0P8M
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM150379
PNG
(US10238633, Example 53 | US8987249, 53 | US9713606...)
Show SMILES NC(=O)c1cccc(c1)-c1ccc(CC(NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1 |r|
Show InChI InChI=1S/C23H23FN4O2/c24-20-11-14(13-2-1-3-17(8-13)22(26)29)4-5-15(20)9-19(12-25)28-23(30)21-16-6-7-18(10-16)27-21/h1-5,8,11,16,18-19,21,27H,6-7,9-10H2,(H2,26,29)(H,28,30)/t16-,18+,19?,21-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
To activate the proenzyme, 5 μl procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 μL te...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q22R3TZF
More data for this
Ligand-Target Pair