Found 37 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138515
(US8877775, 26 | US9073869, 26)Show SMILES CS(=O)(=O)c1ccc(cc1C#N)-c1ccc(C[C@H](NC(=O)C2NC3CCC2CC3)C#N)c(F)c1 |r,wD:17.18,(6,-4.23,;7.33,-3.46,;8.67,-2.69,;7.33,-5,;6,-2.7,;6,-1.16,;4.67,-.39,;3.33,-1.16,;3.33,-2.7,;4.67,-3.47,;4.67,-5,;4.67,-6.54,;2,-.39,;2,1.15,;.67,1.92,;-.67,1.15,;-2,1.92,;-2,3.46,;-3.34,4.23,;-4.67,5,;-4.67,6.54,;-6,4.23,;-5.92,2.7,;-7.21,1.86,;-8.59,2.56,;-8.67,4.1,;-7.38,4.93,;-6.54,3.64,;-8.05,3.15,;-.67,4.23,;.67,5,;-.67,-.39,;-2,-1.15,;.67,-1.16,)| Show InChI InChI=1S/C25H25FN4O3S/c1-34(32,33)23-9-6-16(10-19(23)13-27)17-2-3-18(22(26)12-17)11-21(14-28)30-25(31)24-15-4-7-20(29-24)8-5-15/h2-3,6,9-10,12,15,20-21,24,29H,4-5,7-8,11H2,1H3,(H,30,31)/t15?,20?,21-,24?/m0/s1 | PDB
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| n/a | n/a | 27.8 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138492
(US8877775, 1 | US9073869, 1)Show SMILES CS(=O)(=O)c1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)c(F)c1 |r,wU:21.21,wD:17.18,(3.34,-4.62,;4.67,-5.39,;3.34,-6.16,;6,-6.16,;4.67,-3.85,;3.34,-3.08,;3.34,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-4.62,;2,-.77,;2,.77,;.67,1.54,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,4.62,;-4.67,6.16,;-6,3.85,;-6,2.31,;-7.34,1.54,;-8.67,2.31,;-8.67,3.85,;-7.33,4.62,;-6.56,3.29,;-8.11,2.88,;-.67,3.85,;.67,4.62,;-.67,-.77,;-2,-1.54,;.67,-1.54,)| Show InChI InChI=1S/C25H25FN4O3S/c1-34(32,33)23-12-17(3-5-19(23)13-27)16-2-4-18(22(26)11-16)10-21(14-28)30-25(31)24-15-6-8-20(29-24)9-7-15/h2-5,11-12,15,20-21,24,29H,6-10H2,1H3,(H,30,31)/t15?,20?,21-,24-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138494
(US8877775, 4 | US9073869, 4)Show SMILES CN1C(=O)Cc2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@H]3CC[C@@H]2CC3)C#N)cc1 |r,wU:20.21,25.26,wD:16.18,22.23,TLB:18:20:27.26:24.23,(7.91,-1,;7.14,-2.34,;8.04,-3.58,;9.58,-3.58,;7.14,-4.83,;5.67,-4.35,;4.34,-5.12,;3.01,-4.35,;3.01,-2.81,;4.34,-2.04,;5.67,-2.81,;1.67,-2.04,;.34,-2.81,;-.99,-2.04,;-.99,-.5,;-2.33,.27,;-2.33,1.81,;-3.66,2.58,;-5,1.81,;-5,.27,;-6.33,2.58,;-7.87,2.59,;-8.04,4.03,;-6.33,5.07,;-4.9,4.92,;-6.37,4.03,;-7.83,5.06,;-9.28,5.12,;-.99,2.58,;.34,3.35,;.34,.27,;1.67,-.5,)| Show InChI InChI=1S/C26H28N4O2/c1-30-23-13-19(6-7-20(23)14-24(30)31)17-4-2-16(3-5-17)12-22(15-27)29-26(32)25-18-8-10-21(28-25)11-9-18/h2-7,13,18,21-22,25,28H,8-12,14H2,1H3,(H,29,32)/t18-,21+,22-,25-/m0/s1 | PDB
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| n/a | n/a | 32.2 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138493
(US8877775, 2 | US9073869, 2)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2CC(=O)Nc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-3.98,1.89,;-3.98,3.43,;-2.64,4.2,;-1.31,3.43,;-1.31,1.89,;.02,1.12,;.02,-.42,;1.36,-1.19,;2.69,-.42,;2.69,1.12,;1.36,1.89,;4.02,-1.19,;5.36,-.42,;6.69,-1.19,;6.69,-2.73,;7.84,-3.76,;7.21,-5.17,;7.98,-6.51,;5.68,-5.01,;5.36,-3.5,;4.02,-2.73,;.02,4.2,;1.36,4.97,;-5.31,4.2,;-6.65,3.43,;-7.98,4.2,;-7.98,5.74,;-6.65,6.51,;-5.31,5.74,;-6.08,4.4,;-7.21,5.53,)| Show InChI InChI=1S/C25H26N4O2/c26-14-21(28-25(31)24-17-7-9-20(27-24)10-8-17)11-15-1-3-16(4-2-15)18-5-6-19-13-23(30)29-22(19)12-18/h1-6,12,17,20-21,24,27H,7-11,13H2,(H,28,31)(H,29,30)/t17?,20?,21-,24-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138495
(US8877775, 6 | US9073869, 6)Show SMILES CN1C(=O)Cc2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.21,wD:16.18,(4.59,-6.1,;5.68,-5.01,;7.21,-5.17,;7.98,-6.51,;7.84,-3.76,;6.69,-2.73,;6.69,-1.19,;5.36,-.42,;4.02,-1.19,;4.02,-2.73,;5.36,-3.5,;2.69,-.42,;1.36,-1.19,;.02,-.42,;.02,1.12,;-1.31,1.89,;-1.31,3.43,;-2.64,4.2,;-3.98,3.43,;-3.98,1.89,;-5.31,4.2,;-6.65,3.43,;-7.98,4.2,;-7.98,5.74,;-6.65,6.51,;-5.31,5.74,;-6.08,4.4,;-7.21,5.53,;.02,4.2,;1.36,4.97,;1.36,1.89,;2.69,1.12,)| Show InChI InChI=1S/C26H28N4O2/c1-30-23-13-19(6-7-20(23)14-24(30)31)17-4-2-16(3-5-17)12-22(15-27)29-26(32)25-18-8-10-21(28-25)11-9-18/h2-7,13,18,21-22,25,28H,8-12,14H2,1H3,(H,29,32)/t18?,21?,22-,25-/m0/s1 | PDB
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| n/a | n/a | 52.2 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138496
(US8877775, 7 | US9073869, 7)Show SMILES Fc1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@H]3CC[C@@H]2CC3)C#N)cc1 |r,wU:18.18,23.23,wD:14.15,20.20,TLB:16:18:25.24:22.21,(4.96,-5.89,;4.96,-4.35,;3.63,-3.58,;3.63,-2.04,;4.96,-1.27,;6.3,-2.04,;6.3,-3.58,;7.63,-4.35,;8.96,-5.12,;2.29,-1.27,;.96,-2.04,;-.37,-1.27,;-.37,.27,;-1.71,1.04,;-1.71,2.58,;-3.04,3.35,;-4.37,2.58,;-4.37,1.04,;-5.71,3.35,;-7.25,3.36,;-7.42,4.8,;-5.71,5.84,;-4.28,5.69,;-5.74,4.8,;-7.21,5.83,;-8.66,5.89,;-.37,3.35,;.96,4.12,;.96,1.04,;2.29,.27,)| Show InChI InChI=1S/C24H23FN4O/c25-22-12-18(5-6-19(22)13-26)16-3-1-15(2-4-16)11-21(14-27)29-24(30)23-17-7-9-20(28-23)10-8-17/h1-6,12,17,20-21,23,28H,7-11H2,(H,29,30)/t17-,20+,21-,23-/m0/s1 | PDB
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| n/a | n/a | 66.4 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138497
(US8877775, 8 | US9073869, 8)Show SMILES CS(=O)(=O)c1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:21.21,wD:17.18,(3.33,-4.62,;4.67,-5.39,;3.33,-6.16,;6,-6.16,;4.67,-3.85,;3.33,-3.08,;3.33,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-4.62,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,3.08,;-4.67,1.54,;-6,3.85,;-7.33,3.08,;-8.67,3.85,;-8.67,5.39,;-7.33,6.16,;-6,5.39,;-6.77,4.06,;-7.9,5.18,;-.67,3.85,;.67,4.62,;.67,1.54,;2,.77,)| Show InChI InChI=1S/C25H26N4O3S/c1-33(31,32)23-13-19(6-7-20(23)14-26)17-4-2-16(3-5-17)12-22(15-27)29-25(30)24-18-8-10-21(28-24)11-9-18/h2-7,13,18,21-22,24,28H,8-12H2,1H3,(H,29,30)/t18?,21?,22-,24-/m0/s1 | PDB
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| n/a | n/a | 70.2 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138498
(US8877775, 9 | US9073869, 9)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@H]1NC2CCC1CC2 |r,wU:21.22,wD:3.2,(-4.67,.77,;-4.67,2.31,;-3.33,3.08,;-2,2.31,;-2,.77,;-.67,-0,;-.67,-1.54,;.67,-2.31,;2,-1.54,;2,-0,;.67,.77,;3.33,-2.31,;3.33,-3.85,;4.67,-4.62,;6,-3.85,;6,-2.31,;4.67,-1.54,;7.34,-4.62,;8.67,-5.39,;-.67,3.08,;.67,3.85,;-6,3.08,;-7.33,2.31,;-8.67,3.08,;-8.67,4.62,;-7.33,5.39,;-6,4.62,;-6.77,3.28,;-7.9,4.41,)| Show InChI InChI=1S/C24H24N4O/c25-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-22(15-26)28-24(29)23-20-9-11-21(27-23)12-10-20/h1-8,20-23,27H,9-13H2,(H,28,29)/t20?,21?,22-,23-/m0/s1 | PDB
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| n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138516
(US8877775, 27 | US9073869, 27)Show SMILES CN1Cc2cc(ccc2S1(=O)=O)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)c(F)c1 |r,wU:21.22,wD:17.19,(7.31,-6.51,;6.54,-5.17,;5,-5.01,;4.68,-3.5,;3.35,-2.73,;3.35,-1.19,;4.68,-.42,;6.02,-1.19,;6.02,-2.73,;7.16,-3.76,;8.65,-4.16,;8.25,-2.68,;2.02,-.42,;2.02,1.12,;.68,1.89,;-.65,1.12,;-1.98,1.89,;-1.98,3.43,;-3.32,4.2,;-4.65,4.97,;-4.65,6.51,;-5.99,4.2,;-5.91,2.66,;-7.2,1.82,;-8.57,2.52,;-8.65,4.06,;-7.36,4.89,;-6.52,3.6,;-8.04,3.11,;-.65,4.2,;.68,4.97,;-.65,-.42,;-1.98,-1.19,;.68,-1.19,)| Show InChI InChI=1S/C25H27FN4O3S/c1-30-14-19-10-16(6-9-23(19)34(30,32)33)17-2-3-18(22(26)12-17)11-21(13-27)29-25(31)24-15-4-7-20(28-24)8-5-15/h2-3,6,9-10,12,15,20-21,24,28H,4-5,7-8,11,14H2,1H3,(H,29,31)/t15?,20?,21-,24-/m0/s1 | PDB
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| n/a | n/a | 73.3 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138499
(US8877775, 10 | US9073869, 10)Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:19.19,wD:15.16,(6.57,-.59,;7.34,-1.93,;8.67,-1.15,;8.11,-3.26,;6,-2.69,;6,-4.23,;4.67,-5,;3.33,-4.23,;3.33,-2.69,;4.67,-1.93,;2,-1.93,;.67,-2.69,;-.67,-1.93,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-4.67,.38,;-6,2.69,;-7.34,1.93,;-8.67,2.69,;-8.67,4.23,;-7.34,5,;-6,4.23,;-6.77,2.9,;-7.9,4.03,;-.67,2.69,;.67,3.47,;.67,.38,;2,-.38,)| Show InChI InChI=1S/C24H27N3O3S/c1-31(29,30)22-4-2-3-19(14-22)17-7-5-16(6-8-17)13-21(15-25)27-24(28)23-18-9-11-20(26-23)12-10-18/h2-8,14,18,20-21,23,26H,9-13H2,1H3,(H,27,28)/t18?,20?,21-,23-/m0/s1 | PDB
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| n/a | n/a | 73.5 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138500
(US8877775, 11 | US9073869, 11)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2C(=O)NCc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-4.52,.9,;-4.52,2.44,;-3.19,3.21,;-1.85,2.44,;-1.85,.9,;-.52,.13,;-.52,-1.41,;.82,-2.18,;2.15,-1.41,;2.15,.13,;.82,.9,;3.48,-2.18,;3.48,-3.72,;4.82,-4.49,;6.15,-3.72,;7.61,-4.19,;8.38,-5.52,;8.52,-2.95,;7.61,-1.7,;6.15,-2.18,;4.82,-1.41,;-.52,3.21,;.82,3.98,;-5.85,3.21,;-7.19,2.44,;-8.52,3.21,;-8.52,4.75,;-7.19,5.52,;-5.85,4.75,;-6.62,3.42,;-7.75,4.55,)| Show InChI InChI=1S/C25H26N4O2/c26-13-21(29-25(31)23-17-5-8-20(28-23)9-6-17)11-15-1-3-16(4-2-15)18-7-10-22-19(12-18)14-27-24(22)30/h1-4,7,10,12,17,20-21,23,28H,5-6,8-9,11,14H2,(H,27,30)(H,29,31)/t17?,20?,21-,23-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138501
(US8877775, 12 | US9073869, 12)Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(5.44,-6.83,;4.67,-5.49,;3.33,-6.26,;3.9,-4.16,;6,-4.72,;6,-3.18,;7.34,-2.41,;7.34,-.87,;6,-.1,;4.67,-.87,;4.67,-2.41,;3.33,-.1,;2,-.87,;.67,-.1,;.67,1.44,;-.67,2.21,;-.67,3.75,;-2,4.52,;-3.33,3.75,;-3.33,2.21,;-4.67,4.52,;-6,3.75,;-7.34,4.52,;-7.34,6.06,;-6,6.83,;-4.67,6.06,;-5.44,4.72,;-6.57,5.85,;.67,4.52,;2,5.29,;2,2.21,;3.33,1.44,)| Show InChI InChI=1S/C24H28N4O3S/c1-32(30,31)28-21-4-2-3-19(14-21)17-7-5-16(6-8-17)13-22(15-25)27-24(29)23-18-9-11-20(26-23)12-10-18/h2-8,14,18,20,22-23,26,28H,9-13H2,1H3,(H,27,29)/t18?,20?,22-,23-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138514
(US8877775, 25 | US9073869, 25)Show SMILES CN1Cc2ccc(cc2C1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)c(F)c1 |r,wU:19.20,wD:15.17,(7.98,-6.51,;7.21,-5.17,;7.83,-3.76,;6.69,-2.73,;6.69,-1.19,;5.36,-.42,;4.02,-1.19,;4.02,-2.73,;5.36,-3.5,;5.68,-5.01,;2.69,-.42,;2.69,1.12,;1.35,1.89,;.02,1.12,;-1.31,1.89,;-1.31,3.43,;-2.65,4.2,;-3.98,4.97,;-3.98,6.51,;-5.31,4.2,;-5.23,2.66,;-6.53,1.82,;-7.9,2.52,;-7.98,4.06,;-6.69,4.89,;-5.85,3.6,;-7.36,3.11,;.02,4.2,;1.35,4.97,;.02,-.42,;-1.31,-1.19,;1.35,-1.19,)| Show InChI InChI=1S/C26H29FN4O/c1-31-14-20-5-3-17(10-21(20)15-31)18-2-4-19(24(27)12-18)11-23(13-28)30-26(32)25-16-6-8-22(29-25)9-7-16/h2-5,10,12,16,22-23,25,29H,6-9,11,14-15H2,1H3,(H,30,32)/t16?,22?,23-,25-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138502
(US8877775, 13 | US9073869, 13)Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:19.19,wD:15.16,(8.11,-3,;7.34,-4.34,;8.67,-5.11,;6.57,-5.67,;6,-3.57,;4.67,-4.34,;3.33,-3.57,;3.33,-2.03,;4.67,-1.26,;6,-2.03,;2,-1.26,;.67,-2.03,;-.67,-1.26,;-.67,.28,;-2,1.05,;-2,2.59,;-3.33,3.36,;-4.67,2.59,;-4.67,1.05,;-6,3.36,;-7.34,2.59,;-8.67,3.36,;-8.67,4.9,;-7.34,5.67,;-6,4.9,;-6.77,3.57,;-7.9,4.7,;-.67,3.36,;.67,4.13,;.67,1.05,;2,.28,)| Show InChI InChI=1S/C23H26N4O3S/c24-14-20(27-23(28)22-18-5-9-19(26-22)10-6-18)13-15-1-3-16(4-2-15)17-7-11-21(12-8-17)31(25,29)30/h1-4,7-8,11-12,18-20,22,26H,5-6,9-10,13H2,(H,27,28)(H2,25,29,30)/t18?,19?,20-,22-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138503
(US8877775, 14 | US9073869, 14)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2NC(=O)Cc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-3.98,1.89,;-3.98,3.43,;-2.64,4.2,;-1.31,3.43,;-1.31,1.89,;.02,1.12,;.02,-.42,;1.36,-1.19,;2.69,-.42,;2.69,1.12,;1.36,1.89,;4.02,-1.19,;5.36,-.42,;6.69,-1.19,;6.69,-2.73,;7.84,-3.76,;7.21,-5.17,;7.98,-6.51,;5.68,-5.01,;5.36,-3.5,;4.02,-2.73,;.02,4.2,;1.36,4.97,;-5.31,4.2,;-6.65,3.43,;-7.98,4.2,;-7.98,5.74,;-6.65,6.51,;-5.31,5.74,;-6.08,4.4,;-7.21,5.53,)| Show InChI InChI=1S/C25H26N4O2/c26-14-21(28-25(31)24-17-5-8-20(27-24)9-6-17)11-15-1-3-16(4-2-15)18-7-10-22-19(12-18)13-23(30)29-22/h1-4,7,10,12,17,20-21,24,27H,5-6,8-9,11,13H2,(H,28,31)(H,29,30)/t17?,20?,21-,24-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138504
(US8877775, 15 | US9073869, 15)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:19.19,wD:15.16,(6,-5,;7.34,-4.23,;8.67,-3.47,;7.34,-5.78,;6,-3.47,;4.67,-4.23,;3.33,-3.47,;3.33,-1.93,;4.67,-1.15,;6,-1.93,;2,-1.15,;.67,-1.93,;-.67,-1.15,;-.67,.38,;-2,1.15,;-2,2.69,;-3.33,3.47,;-4.67,2.69,;-4.67,1.15,;-6,3.47,;-7.34,2.69,;-8.67,3.47,;-8.67,5,;-7.34,5.78,;-6,5,;-6.77,3.67,;-7.9,4.8,;-.67,3.47,;.67,4.23,;.67,1.15,;2,.38,)| Show InChI InChI=1S/C24H27N3O3S/c1-31(29,30)22-12-8-18(9-13-22)17-4-2-16(3-5-17)14-21(15-25)27-24(28)23-19-6-10-20(26-23)11-7-19/h2-5,8-9,12-13,19-21,23,26H,6-7,10-11,14H2,1H3,(H,27,28)/t19?,20?,21-,23-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138505
(US8877775, 16 | US9073869, 16)Show SMILES NC(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:18.18,wD:14.15,(7.34,-5.77,;7.34,-4.23,;8.67,-3.46,;6,-3.47,;4.67,-4.24,;3.33,-3.47,;3.33,-1.93,;4.67,-1.16,;6,-1.93,;2,-1.16,;.67,-1.93,;-.67,-1.16,;-.67,.38,;-2,1.15,;-2,2.69,;-3.33,3.46,;-4.67,2.69,;-4.67,1.15,;-6,3.46,;-7.34,2.69,;-8.67,3.46,;-8.67,5,;-7.34,5.77,;-6,5,;-6.77,3.67,;-7.9,4.8,;-.67,3.46,;.67,4.23,;.67,1.15,;2,.38,)| Show InChI InChI=1S/C24H26N4O2/c25-14-21(28-24(30)22-18-9-11-20(27-22)12-10-18)13-15-1-3-16(4-2-15)17-5-7-19(8-6-17)23(26)29/h1-8,18,20-22,27H,9-13H2,(H2,26,29)(H,28,30)/t18?,20?,21-,22-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138506
(US8877775, 17 | US9073869, 17)Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(8.77,-5,;7.23,-5,;7.23,-6.54,;5.69,-5,;7.23,-3.46,;5.9,-2.7,;4.56,-3.47,;3.23,-2.7,;3.23,-1.16,;4.56,-.39,;5.9,-1.16,;1.9,-.39,;.56,-1.16,;-.77,-.39,;-.77,1.15,;-2.1,1.92,;-2.1,3.46,;-3.44,4.23,;-4.77,3.46,;-4.77,1.92,;-6.1,4.23,;-7.44,3.46,;-8.77,4.23,;-8.77,5.77,;-7.44,6.54,;-6.1,5.77,;-6.87,4.44,;-8,5.57,;-.77,4.23,;.56,5,;.56,1.92,;1.9,1.15,)| Show InChI InChI=1S/C24H28N4O3S/c1-32(30,31)28-21-12-6-18(7-13-21)17-4-2-16(3-5-17)14-22(15-25)27-24(29)23-19-8-10-20(26-23)11-9-19/h2-7,12-13,19-20,22-23,26,28H,8-11,14H2,1H3,(H,27,29)/t19?,20?,22-,23-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138507
(US8877775, 18 | US9073869, 18)Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:18.18,wD:14.15,(4.67,-6.16,;6,-5.39,;7.34,-6.16,;6,-3.85,;7.34,-3.08,;7.34,-1.54,;6,-.77,;4.67,-1.54,;4.67,-3.08,;3.33,-.77,;2,-1.54,;.67,-.77,;.67,.77,;-.67,1.54,;-.67,3.08,;-2,3.85,;-3.33,3.08,;-3.33,1.54,;-4.67,3.85,;-6,3.08,;-7.34,3.85,;-7.34,5.39,;-6,6.16,;-4.67,5.39,;-5.44,4.06,;-6.57,5.18,;.67,3.85,;2,4.62,;2,1.54,;3.33,.77,)| Show InChI InChI=1S/C24H26N4O2/c25-14-21(28-24(30)22-17-8-10-20(27-22)11-9-17)12-15-4-6-16(7-5-15)18-2-1-3-19(13-18)23(26)29/h1-7,13,17,20-22,27H,8-12H2,(H2,26,29)(H,28,30)/t17?,20?,21-,22-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138508
(US8877775, 19 | US9073869, 19)Show SMILES CN1C(=O)Cc2cc(ccc12)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.21,wD:16.18,(8.68,-3.76,;7.14,-3.76,;6.51,-5.17,;7.28,-6.51,;4.98,-5.01,;4.66,-3.5,;3.33,-2.73,;3.33,-1.19,;4.66,-.42,;5.99,-1.19,;5.99,-2.73,;1.99,-.42,;.66,-1.19,;-.68,-.42,;-.68,1.12,;-2.01,1.89,;-2.01,3.43,;-3.34,4.2,;-4.68,3.43,;-4.68,1.89,;-6.01,4.2,;-7.34,3.43,;-8.68,4.2,;-8.68,5.74,;-7.34,6.51,;-6.01,5.74,;-6.78,4.4,;-7.91,5.53,;-.68,4.2,;.66,4.97,;.66,1.89,;1.99,1.12,)| Show InChI InChI=1S/C26H28N4O2/c1-30-23-11-8-19(13-20(23)14-24(30)31)17-4-2-16(3-5-17)12-22(15-27)29-26(32)25-18-6-9-21(28-25)10-7-18/h2-5,8,11,13,18,21-22,25,28H,6-7,9-10,12,14H2,1H3,(H,29,32)/t18?,21?,22-,25-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138509
(US8877775, 20 | US9073869, 20)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2C(=O)NCCc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:24.26,wD:3.2,(-4.67,1.54,;-4.67,3.08,;-3.33,3.85,;-2,3.08,;-2,1.54,;-.67,.77,;-.67,-.77,;.67,-1.54,;2,-.77,;2,.77,;.67,1.54,;3.33,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-3.08,;7.34,-5.39,;6,-6.16,;4.67,-5.39,;4.67,-3.85,;3.33,-3.08,;-.67,3.85,;.67,4.62,;-6,3.85,;-7.34,3.08,;-8.67,3.85,;-8.67,5.39,;-7.34,6.16,;-6,5.39,;-6.77,4.06,;-7.9,5.18,)| Show InChI InChI=1S/C26H28N4O2/c27-15-22(30-26(32)24-18-5-8-21(29-24)9-6-18)13-16-1-3-17(4-2-16)19-7-10-23-20(14-19)11-12-28-25(23)31/h1-4,7,10,14,18,21-22,24,29H,5-6,8-9,11-13H2,(H,28,31)(H,30,32)/t18?,21?,22-,24-/m0/s1 | PDB
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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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138510
(US8877775, 21 | US9073869, 21)Show SMILES COCCN1C(=O)Cc2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:23.24,wD:19.21,(10.38,.45,;8.84,.45,;8.07,-.89,;6.53,-.89,;5.76,-2.22,;6.66,-3.47,;8.2,-3.47,;5.76,-4.71,;4.29,-4.23,;2.96,-5,;1.63,-4.23,;1.63,-2.69,;2.96,-1.93,;4.29,-2.69,;.29,-1.93,;-1.04,-2.69,;-2.38,-1.93,;-2.38,-.38,;-3.71,.38,;-3.71,1.93,;-5.04,2.69,;-6.38,1.93,;-6.38,.38,;-7.71,2.69,;-9.04,1.93,;-10.38,2.69,;-10.38,4.23,;-9.04,5,;-7.71,4.23,;-8.48,2.9,;-9.61,4.03,;-2.38,2.69,;-1.04,3.47,;-1.04,.38,;.29,-.38,)| Show InChI InChI=1S/C28H32N4O3/c1-35-13-12-32-25-15-21(6-7-22(25)16-26(32)33)19-4-2-18(3-5-19)14-24(17-29)31-28(34)27-20-8-10-23(30-27)11-9-20/h2-7,15,20,23-24,27,30H,8-14,16H2,1H3,(H,31,34)/t20?,23?,24-,27-/m0/s1 | PDB
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| US Patent
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138511
(US8877775, 22 | US9073869, 22)Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(8.67,-6.16,;8.67,-4.62,;7.34,-3.85,;8.11,-2.52,;6.57,-5.18,;6,-3.08,;4.67,-3.85,;3.33,-3.08,;3.33,-1.54,;4.67,-.77,;6,-1.54,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,3.08,;-4.67,1.54,;-6,3.85,;-7.34,3.08,;-8.67,3.85,;-8.67,5.39,;-7.34,6.16,;-6,5.39,;-6.77,4.06,;-7.9,5.18,;-.67,3.85,;.67,4.62,;.67,1.54,;2,.77,)| Show InChI InChI=1S/C25H29N3O3S/c1-2-32(30,31)23-13-9-19(10-14-23)18-5-3-17(4-6-18)15-22(16-26)28-25(29)24-20-7-11-21(27-24)12-8-20/h3-6,9-10,13-14,20-22,24,27H,2,7-8,11-12,15H2,1H3,(H,28,29)/t20?,21?,22-,24-/m0/s1 | PDB
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| n/a | n/a | 164 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138512
(US8877775, 23 | US9073869, 23)Show SMILES Fc1cc(cc(F)c1F)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:18.18,wD:14.15,(8,-1.16,;6.67,-1.93,;5.33,-1.16,;4,-1.93,;4,-3.47,;5.33,-4.24,;5.33,-5.77,;6.67,-3.47,;8,-4.23,;2.67,-1.16,;1.33,-1.93,;,-1.16,;,.38,;-1.33,1.15,;-1.33,2.69,;-2.67,3.46,;-4,2.69,;-4,1.15,;-5.33,3.46,;-6.67,2.69,;-8,3.46,;-8,5,;-6.67,5.77,;-5.33,5,;-6.1,3.67,;-7.23,4.8,;,3.46,;1.33,4.23,;1.33,1.15,;2.67,.38,)| Show InChI InChI=1S/C23H22F3N3O/c24-19-10-16(11-20(25)21(19)26)14-3-1-13(2-4-14)9-18(12-27)29-23(30)22-15-5-7-17(28-22)8-6-15/h1-4,10-11,15,17-18,22,28H,5-9H2,(H,29,30)/t15?,17?,18-,22-/m0/s1 | PDB
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| n/a | n/a | 244 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 1
(Homo sapiens (Human)) | BDBM138513
(US8877775, 24 | US9073869, 24)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccnc(c1)C#N)C#N)[C@H]1NC2CCC1CC2 |r,wU:21.22,wD:3.2,(-3.33,1.93,;-3.33,3.47,;-2,4.23,;-.67,3.47,;-.67,1.93,;.67,1.15,;.67,-.38,;2,-1.15,;3.33,-.38,;3.33,1.15,;2,1.93,;4.67,-1.15,;6,-.38,;7.34,-1.15,;7.34,-2.69,;6,-3.47,;4.67,-2.69,;6,-5,;6,-6.54,;.67,4.23,;2,5,;-4.67,4.23,;-6,3.47,;-7.34,4.23,;-7.34,5.78,;-6,6.54,;-4.67,5.78,;-5.44,4.44,;-6.57,5.57,)| Show InChI InChI=1S/C23H23N5O/c24-13-20-12-18(9-10-26-20)16-3-1-15(2-4-16)11-21(14-25)28-23(29)22-17-5-7-19(27-22)8-6-17/h1-4,9-10,12,17,19,21-22,27H,5-8,11H2,(H,28,29)/t17?,19?,21-,22-/m0/s1 | PDB
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| n/a | n/a | 249 | n/a | n/a | n/a | n/a | n/a | 25 |
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 US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138492
(US8877775, 1 | US9073869, 1)Show SMILES CS(=O)(=O)c1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)c(F)c1 |r,wU:21.21,wD:17.18,(3.34,-4.62,;4.67,-5.39,;3.34,-6.16,;6,-6.16,;4.67,-3.85,;3.34,-3.08,;3.34,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-4.62,;2,-.77,;2,.77,;.67,1.54,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,4.62,;-4.67,6.16,;-6,3.85,;-6,2.31,;-7.34,1.54,;-8.67,2.31,;-8.67,3.85,;-7.33,4.62,;-6.56,3.29,;-8.11,2.88,;-.67,3.85,;.67,4.62,;-.67,-.77,;-2,-1.54,;.67,-1.54,)| Show InChI InChI=1S/C25H25FN4O3S/c1-34(32,33)23-12-17(3-5-19(23)13-27)16-2-4-18(22(26)11-16)10-21(14-28)30-25(31)24-15-6-8-20(29-24)9-7-15/h2-5,11-12,15,20-21,24,29H,6-10H2,1H3,(H,30,31)/t15?,20?,21-,24-/m0/s1 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138493
(US8877775, 2 | US9073869, 2)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2CC(=O)Nc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-3.98,1.89,;-3.98,3.43,;-2.64,4.2,;-1.31,3.43,;-1.31,1.89,;.02,1.12,;.02,-.42,;1.36,-1.19,;2.69,-.42,;2.69,1.12,;1.36,1.89,;4.02,-1.19,;5.36,-.42,;6.69,-1.19,;6.69,-2.73,;7.84,-3.76,;7.21,-5.17,;7.98,-6.51,;5.68,-5.01,;5.36,-3.5,;4.02,-2.73,;.02,4.2,;1.36,4.97,;-5.31,4.2,;-6.65,3.43,;-7.98,4.2,;-7.98,5.74,;-6.65,6.51,;-5.31,5.74,;-6.08,4.4,;-7.21,5.53,)| Show InChI InChI=1S/C25H26N4O2/c26-14-21(28-25(31)24-17-7-9-20(27-24)10-8-17)11-15-1-3-16(4-2-15)18-5-6-19-13-23(30)29-22(19)12-18/h1-6,12,17,20-21,24,27H,7-11,13H2,(H,28,31)(H,29,30)/t17?,20?,21-,24-/m0/s1 | PDB
MMDB
Reactome pathway
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| PC cid
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| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138497
(US8877775, 8 | US9073869, 8)Show SMILES CS(=O)(=O)c1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:21.21,wD:17.18,(3.33,-4.62,;4.67,-5.39,;3.33,-6.16,;6,-6.16,;4.67,-3.85,;3.33,-3.08,;3.33,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-4.62,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,3.08,;-4.67,1.54,;-6,3.85,;-7.33,3.08,;-8.67,3.85,;-8.67,5.39,;-7.33,6.16,;-6,5.39,;-6.77,4.06,;-7.9,5.18,;-.67,3.85,;.67,4.62,;.67,1.54,;2,.77,)| Show InChI InChI=1S/C25H26N4O3S/c1-33(31,32)23-13-19(6-7-20(23)14-26)17-4-2-16(3-5-17)12-22(15-27)29-25(30)24-18-8-10-21(28-24)11-9-18/h2-7,13,18,21-22,24,28H,8-12H2,1H3,(H,29,30)/t18?,21?,22-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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| US Patent
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138499
(US8877775, 10 | US9073869, 10)Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:19.19,wD:15.16,(6.57,-.59,;7.34,-1.93,;8.67,-1.15,;8.11,-3.26,;6,-2.69,;6,-4.23,;4.67,-5,;3.33,-4.23,;3.33,-2.69,;4.67,-1.93,;2,-1.93,;.67,-2.69,;-.67,-1.93,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-4.67,.38,;-6,2.69,;-7.34,1.93,;-8.67,2.69,;-8.67,4.23,;-7.34,5,;-6,4.23,;-6.77,2.9,;-7.9,4.03,;-.67,2.69,;.67,3.47,;.67,.38,;2,-.38,)| Show InChI InChI=1S/C24H27N3O3S/c1-31(29,30)22-4-2-3-19(14-22)17-7-5-16(6-8-17)13-21(15-25)27-24(28)23-18-9-11-20(26-23)12-10-18/h2-8,14,18,20-21,23,26H,9-13H2,1H3,(H,27,28)/t18?,20?,21-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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| US Patent
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138496
(US8877775, 7 | US9073869, 7)Show SMILES Fc1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@H]3CC[C@@H]2CC3)C#N)cc1 |r,wU:18.18,23.23,wD:14.15,20.20,TLB:16:18:25.24:22.21,(4.96,-5.89,;4.96,-4.35,;3.63,-3.58,;3.63,-2.04,;4.96,-1.27,;6.3,-2.04,;6.3,-3.58,;7.63,-4.35,;8.96,-5.12,;2.29,-1.27,;.96,-2.04,;-.37,-1.27,;-.37,.27,;-1.71,1.04,;-1.71,2.58,;-3.04,3.35,;-4.37,2.58,;-4.37,1.04,;-5.71,3.35,;-7.25,3.36,;-7.42,4.8,;-5.71,5.84,;-4.28,5.69,;-5.74,4.8,;-7.21,5.83,;-8.66,5.89,;-.37,3.35,;.96,4.12,;.96,1.04,;2.29,.27,)| Show InChI InChI=1S/C24H23FN4O/c25-22-12-18(5-6-19(22)13-26)16-3-1-15(2-4-16)11-21(14-27)29-24(30)23-17-7-9-20(28-23)10-8-17/h1-6,12,17,20-21,23,28H,7-11H2,(H,29,30)/t17-,20+,21-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
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Similars
| US Patent
| n/a | n/a | 5.70E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138494
(US8877775, 4 | US9073869, 4)Show SMILES CN1C(=O)Cc2ccc(cc12)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@H]3CC[C@@H]2CC3)C#N)cc1 |r,wU:20.21,25.26,wD:16.18,22.23,TLB:18:20:27.26:24.23,(7.91,-1,;7.14,-2.34,;8.04,-3.58,;9.58,-3.58,;7.14,-4.83,;5.67,-4.35,;4.34,-5.12,;3.01,-4.35,;3.01,-2.81,;4.34,-2.04,;5.67,-2.81,;1.67,-2.04,;.34,-2.81,;-.99,-2.04,;-.99,-.5,;-2.33,.27,;-2.33,1.81,;-3.66,2.58,;-5,1.81,;-5,.27,;-6.33,2.58,;-7.87,2.59,;-8.04,4.03,;-6.33,5.07,;-4.9,4.92,;-6.37,4.03,;-7.83,5.06,;-9.28,5.12,;-.99,2.58,;.34,3.35,;.34,.27,;1.67,-.5,)| Show InChI InChI=1S/C26H28N4O2/c1-30-23-13-19(6-7-20(23)14-24(30)31)17-4-2-16(3-5-17)12-22(15-27)29-26(32)25-18-8-10-21(28-25)11-9-18/h2-7,13,18,21-22,25,28H,8-12,14H2,1H3,(H,29,32)/t18-,21+,22-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138506
(US8877775, 17 | US9073869, 17)Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(8.77,-5,;7.23,-5,;7.23,-6.54,;5.69,-5,;7.23,-3.46,;5.9,-2.7,;4.56,-3.47,;3.23,-2.7,;3.23,-1.16,;4.56,-.39,;5.9,-1.16,;1.9,-.39,;.56,-1.16,;-.77,-.39,;-.77,1.15,;-2.1,1.92,;-2.1,3.46,;-3.44,4.23,;-4.77,3.46,;-4.77,1.92,;-6.1,4.23,;-7.44,3.46,;-8.77,4.23,;-8.77,5.77,;-7.44,6.54,;-6.1,5.77,;-6.87,4.44,;-8,5.57,;-.77,4.23,;.56,5,;.56,1.92,;1.9,1.15,)| Show InChI InChI=1S/C24H28N4O3S/c1-32(30,31)28-21-12-6-18(7-13-21)17-4-2-16(3-5-17)14-22(15-25)27-24(29)23-19-8-10-20(26-23)11-9-19/h2-7,12-13,19-20,22-23,26,28H,8-11,14H2,1H3,(H,27,29)/t19?,20?,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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Similars
| US Patent
| n/a | n/a | 6.70E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138507
(US8877775, 18 | US9073869, 18)Show SMILES NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:18.18,wD:14.15,(4.67,-6.16,;6,-5.39,;7.34,-6.16,;6,-3.85,;7.34,-3.08,;7.34,-1.54,;6,-.77,;4.67,-1.54,;4.67,-3.08,;3.33,-.77,;2,-1.54,;.67,-.77,;.67,.77,;-.67,1.54,;-.67,3.08,;-2,3.85,;-3.33,3.08,;-3.33,1.54,;-4.67,3.85,;-6,3.08,;-7.34,3.85,;-7.34,5.39,;-6,6.16,;-4.67,5.39,;-5.44,4.06,;-6.57,5.18,;.67,3.85,;2,4.62,;2,1.54,;3.33,.77,)| Show InChI InChI=1S/C24H26N4O2/c25-14-21(28-24(30)22-17-8-10-20(27-22)11-9-17)12-15-4-6-16(7-5-15)18-2-1-3-19(13-18)23(26)29/h1-7,13,17,20-22,27H,8-12H2,(H2,26,29)(H,28,30)/t17?,20?,21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 9.70E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138501
(US8877775, 12 | US9073869, 12)Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(5.44,-6.83,;4.67,-5.49,;3.33,-6.26,;3.9,-4.16,;6,-4.72,;6,-3.18,;7.34,-2.41,;7.34,-.87,;6,-.1,;4.67,-.87,;4.67,-2.41,;3.33,-.1,;2,-.87,;.67,-.1,;.67,1.44,;-.67,2.21,;-.67,3.75,;-2,4.52,;-3.33,3.75,;-3.33,2.21,;-4.67,4.52,;-6,3.75,;-7.34,4.52,;-7.34,6.06,;-6,6.83,;-4.67,6.06,;-5.44,4.72,;-6.57,5.85,;.67,4.52,;2,5.29,;2,2.21,;3.33,1.44,)| Show InChI InChI=1S/C24H28N4O3S/c1-32(30,31)28-21-4-2-3-19(14-21)17-7-5-16(6-8-17)13-22(15-25)27-24(29)23-18-9-11-20(26-23)12-10-18/h2-8,14,18,20,22-23,26,28H,9-13H2,1H3,(H,27,29)/t18?,20?,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 9.90E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138502
(US8877775, 13 | US9073869, 13)Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:19.19,wD:15.16,(8.11,-3,;7.34,-4.34,;8.67,-5.11,;6.57,-5.67,;6,-3.57,;4.67,-4.34,;3.33,-3.57,;3.33,-2.03,;4.67,-1.26,;6,-2.03,;2,-1.26,;.67,-2.03,;-.67,-1.26,;-.67,.28,;-2,1.05,;-2,2.59,;-3.33,3.36,;-4.67,2.59,;-4.67,1.05,;-6,3.36,;-7.34,2.59,;-8.67,3.36,;-8.67,4.9,;-7.34,5.67,;-6,4.9,;-6.77,3.57,;-7.9,4.7,;-.67,3.36,;.67,4.13,;.67,1.05,;2,.28,)| Show InChI InChI=1S/C23H26N4O3S/c24-14-20(27-23(28)22-18-5-9-19(26-22)10-6-18)13-15-1-3-16(4-2-15)17-7-11-21(12-8-17)31(25,29)30/h1-4,7-8,11-12,18-20,22,26H,5-6,9-10,13H2,(H,27,28)(H2,25,29,30)/t18?,19?,20-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.08E+4 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138500
(US8877775, 11 | US9073869, 11)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2C(=O)NCc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-4.52,.9,;-4.52,2.44,;-3.19,3.21,;-1.85,2.44,;-1.85,.9,;-.52,.13,;-.52,-1.41,;.82,-2.18,;2.15,-1.41,;2.15,.13,;.82,.9,;3.48,-2.18,;3.48,-3.72,;4.82,-4.49,;6.15,-3.72,;7.61,-4.19,;8.38,-5.52,;8.52,-2.95,;7.61,-1.7,;6.15,-2.18,;4.82,-1.41,;-.52,3.21,;.82,3.98,;-5.85,3.21,;-7.19,2.44,;-8.52,3.21,;-8.52,4.75,;-7.19,5.52,;-5.85,4.75,;-6.62,3.42,;-7.75,4.55,)| Show InChI InChI=1S/C25H26N4O2/c26-13-21(29-25(31)23-17-5-8-20(28-23)9-6-17)11-15-1-3-16(4-2-15)18-7-10-22-19(12-18)14-27-24(22)30/h1-4,7,10,12,17,20-21,23,28H,5-6,8-9,11,14H2,(H,27,30)(H,29,31)/t17?,20?,21-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM138498
(US8877775, 9 | US9073869, 9)Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@H]1NC2CCC1CC2 |r,wU:21.22,wD:3.2,(-4.67,.77,;-4.67,2.31,;-3.33,3.08,;-2,2.31,;-2,.77,;-.67,-0,;-.67,-1.54,;.67,-2.31,;2,-1.54,;2,-0,;.67,.77,;3.33,-2.31,;3.33,-3.85,;4.67,-4.62,;6,-3.85,;6,-2.31,;4.67,-1.54,;7.34,-4.62,;8.67,-5.39,;-.67,3.08,;.67,3.85,;-6,3.08,;-7.33,2.31,;-8.67,3.08,;-8.67,4.62,;-7.33,5.39,;-6,4.62,;-6.77,3.28,;-7.9,4.41,)| Show InChI InChI=1S/C24H24N4O/c25-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-22(15-26)28-24(29)23-20-9-11-21(27-23)12-10-20/h1-8,20-23,27H,9-13H2,(H,28,29)/t20?,21?,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.48E+4 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
To activate the proenzyme, 5 ul procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min.5 uL test compoun... |
US Patent US9073869 (2015)
BindingDB Entry DOI: 10.7270/Q2J9654T |
More data for this
Ligand-Target Pair | |
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