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Found 6416 hits Enz. Inhib. hit(s) with Target = 'Dipeptidyl peptidase 4 (DPP4)'   
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 4 (DPP4)


(Homo sapiens (human))
BDBM50050525
PNG
((R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic...)
Show SMILES C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142108
PNG
(US8933056, Pro-boroPro Thioxamide)
Show SMILES OB(O)[C@@H]1CCCN1C(=S)[C@@H]1CCCN1
Show InChI InChI=1S/C9H17BN2O2S/c13-10(14)8-4-2-6-12(8)9(15)7-3-1-5-11-7/h7-8,11,13-14H,1-6H2/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50171556
PNG
((R)-1-((S)-2-amino-3-methylbutanamido)ethylboronic...)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
Show InChI InChI=1S/C7H17BN2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6,12-13H,9H2,1-3H3,(H,10,11)/t5-,6-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142089
PNG
(US8933056, Val-boroAla Thioxamide)
Show SMILES CC(C)[C@H](N)C(=S)N[C@@H](C)B(O)O
Show InChI InChI=1S/C7H17BN2O2S/c1-4(2)6(9)7(13)10-5(3)8(11)12/h4-6,11-12H,9H2,1-3H3,(H,10,13)/t5-,6-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142090
PNG
(US8933056, Ala-boroAla)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)B(O)O
Show InChI InChI=1S/C5H13BN2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4,10-11H,7H2,1-2H3,(H,8,9)/t3-,4-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142091
PNG
(US8933056, Ala-boroAla Thioxamide)
Show SMILES C[C@H](N)C(=S)N[C@@H](C)B(O)O
Show InChI InChI=1S/C5H13BN2O2S/c1-3(7)5(11)8-4(2)6(9)10/h3-4,9-10H,7H2,1-2H3,(H,8,11)/t3-,4-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142092
PNG
(US8933056, Val-boroPro Thioxamide)
Show SMILES CC(C)[C@H](N)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O2S/c1-6(2)8(11)9(15)12-5-3-4-7(12)10(13)14/h6-8,13-14H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142093
PNG
(US8933056, Chg-boroPro | US8933056, Chg-boroPro Th...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C12H23BN2O3/c14-11(9-5-2-1-3-6-9)12(16)15-8-4-7-10(15)13(17)18/h9-11,17-18H,1-8,14H2/t10-,11-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142093
PNG
(US8933056, Chg-boroPro | US8933056, Chg-boroPro Th...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C12H23BN2O3/c14-11(9-5-2-1-3-6-9)12(16)15-8-4-7-10(15)13(17)18/h9-11,17-18H,1-8,14H2/t10-,11-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50050511
PNG
((R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid |...)
Show SMILES NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C6H13BN2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5,11-12H,1-4,8H2/t5-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142095
PNG
(US8933056, Gly-boroPro Thioxamide)
Show SMILES NCC(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C6H13BN2O2S/c8-4-6(12)9-3-1-2-5(9)7(10)11/h5,10-11H,1-4,8H2/t5-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142096
PNG
(US8933056, NVP-LAF237 analogue)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142097
PNG
(US8933056, NVP-LAF237 analogue Thioxamide)
Show SMILES OB(O)[C@@H]1CCCN1C(=S)CNC12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C16H27BN2O3S/c20-16-7-11-4-12(8-16)6-15(5-11,10-16)18-9-14(23)19-3-1-2-13(19)17(21)22/h11-13,18,20-22H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142098
PNG
(US8933056, N-(Benzyl)- Gly-boroPro)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNCc1ccccc1
Show InChI InChI=1S/C13H19BN2O3/c17-13(16-8-4-7-12(16)14(18)19)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,12,15,18-19H,4,7-10H2/t12-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142099
PNG
(US8933056, N-(Benzyl)- Gly-boroPro Thioxamide)
Show SMILES OB(O)[C@@H]1CCCN1C(=S)CNCc1ccccc1
Show InChI InChI=1S/C13H19BN2O2S/c17-14(18)12-7-4-8-16(12)13(19)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,12,15,17-18H,4,7-10H2/t12-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142421
PNG
(US8933056, Asp-boroPro)
Show SMILES N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6,15-16H,1-4,10H2,(H,12,13)/t5-,6-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142100
PNG
(US8933056, Asp-boroPro Thioxamide)
Show SMILES N[C@@H](CC(O)=O)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O4S/c10-5(4-7(12)13)8(16)11-3-1-2-6(11)9(14)15/h5-6,14-15H,1-4,10H2,(H,12,13)/t5-,6-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50253621
PNG
((S)-4-amino-5-((R)-2-boronopyrrolidin-1-yl)-5-oxop...)
Show SMILES N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142101
PNG
(US8933056, Glu-boroPro Thioxamide)
Show SMILES N[C@@H](CCC(O)=O)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H17BN2O4S/c11-6(3-4-8(13)14)9(17)12-5-1-2-7(12)10(15)16/h6-7,15-16H,1-5,11H2,(H,13,14)/t6-,7-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142102
PNG
(US8933056, Aad-boroPro)
Show SMILES CCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O3/c1-2-4-7(11)9(13)12-6-3-5-8(12)10(14)15/h7-8,14-15H,2-6,11H2,1H3/t7-,8-/m0/s1
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US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142103
PNG
(US8933056, Aad-boroPro Thioxamide)
Show SMILES CCC[C@H](N)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O2S/c1-2-4-7(11)9(15)12-6-3-5-8(12)10(13)14/h7-8,13-14H,2-6,11H2,1H3/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142104
PNG
(US8933056, Trp-boroPro)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C15H20BN3O3/c17-12(15(20)19-7-3-6-14(19)16(21)22)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18,21-22H,3,6-8,17H2/t12-,14-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142105
PNG
(US8933056, Trp-boroPro Thioxamide)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C15H20BN3O2S/c17-12(15(22)19-7-3-6-14(19)16(20)21)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18,20-21H,3,6-8,17H2/t12-,14-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142106
PNG
(US8933056, Arg-boroPro)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C10H22BN5O3/c12-7(3-1-5-15-10(13)14)9(17)16-6-2-4-8(16)11(18)19/h7-8,18-19H,1-6,12H2,(H4,13,14,15)/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142107
PNG
(US8933056, Arg-boroPro Thioxamide)
Show SMILES N[C@@H](CCCNC(N)=N)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C10H22BN5O2S/c12-7(3-1-5-15-10(13)14)9(19)16-6-2-4-8(16)11(17)18/h7-8,17-18H,1-6,12H2,(H4,13,14,15)/t7-,8-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50050521
PNG
((2-Dihydroxyborane-pyrrolidin-1-yl)-pyrrolidin-2-y...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
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n/an/a 1.10n/an/an/an/a2.0n/a



Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM142088
PNG
(US8933056, Ala-boroPro Thioxamide)
Show SMILES C[C@H](N)C(=S)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C7H15BN2O2S/c1-5(9)7(13)10-4-2-3-6(10)8(11)12/h5-6,11-12H,2-4,9H2,1H3/t5-,6-/m0/s1
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Trustees of Tufts College

US Patent


Assay Description
The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is eq...


US Patent US8933056 (2015)


BindingDB Entry DOI: 10.7270/Q2ST7NJQ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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Article
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0.200 -56.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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0.5 -54.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27048
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-2,3-...)
Show SMILES CC(C)(C)[C@@H](CN1Cc2ccccc2S1(=O)=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C38H54N6O7S/c1-11-13-17-25(30(45)33(47)39-19-12-2)40-32(46)29-28-24(38(28,9)10)21-44(29)34(48)31(37(6,7)8)42-35(49)41-27(36(3,4)5)22-43-20-23-16-14-15-18-26(23)52(43,50)51/h1,12,14-16,18,24-25,27-29,31H,2,13,17,19-22H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,25?,27+,28-,29-,31+/m0/s1
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0.900 -52.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27016
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C34H54N6O7S2/c1-33(2,3)24(20-39(6)49(46,47)25-17-14-18-48-25)38-32(45)37-23-16-13-11-9-7-8-10-12-15-22(28(41)29(35)42)36-30(43)27-26-21(34(26,4)5)19-40(27)31(23)44/h14,17-18,21-24,26-27H,7-13,15-16,19-20H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23-,24+,26-,27-/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27064
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1COCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C38H58N6O8/c1-7-16-39-32(47)30(45)25-13-11-9-8-10-12-17-52-21-26(35(50)43-19-24-28(38(24,5)6)29(43)31(46)40-25)41-36(51)42-27(37(2,3)4)20-44-33(48)22-14-15-23(18-22)34(44)49/h7,22-29H,1,8-21H2,2-6H3,(H,39,47)(H,40,46)(H2,41,42,51)/t22?,23?,24-,25-,26-,27+,28-,29-/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27068
PNG
(2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-...)
Show SMILES C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H60N6O8/c1-8-17-40-33(48)31(46)26-14-12-10-9-11-13-18-53-22(2)29(36(51)44-20-25-28(39(25,6)7)30(44)32(47)41-26)43-37(52)42-27(38(3,4)5)21-45-34(49)23-15-16-24(19-23)35(45)50/h8,22-30H,1,9-21H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,52)/t22-,23?,24?,25-,26-,27+,28-,29-,30-/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27015
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22+,23-,24-/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27043
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-2H,3...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3sccc3S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C38H58N6O7S2/c1-9-14-24(30(45)33(47)39-18-10-2)40-32(46)29-28-23(37(28,6)7)20-44(29)34(48)31(38(8)16-12-11-13-17-38)42-35(49)41-27(36(3,4)5)22-43-21-25-26(15-19-52-25)53(43,50)51/h10,15,19,23-24,27-29,31H,2,9,11-14,16-18,20-22H2,1,3-8H3,(H,39,47)(H,40,46)(H2,41,42,49)/t23-,24?,27+,28-,29-,31+/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27039
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-2,3-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H56N6O7S/c1-11-15-24(29(44)32(46)38-18-12-2)39-31(45)28-27-23(37(27,9)10)20-43(28)33(47)30(36(6,7)8)41-34(48)40-26(35(3,4)5)21-42-19-22-16-13-14-17-25(22)51(42,49)50/h12-14,16-17,23-24,26-28,30H,2,11,15,18-21H2,1,3-10H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,26+,27-,28-,30+/m0/s1
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3 -49.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27045
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-2,3-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C40H60N6O7S/c1-9-16-27(32(47)35(49)41-21-10-2)42-34(48)31-30-26(39(30,6)7)23-46(31)36(50)33(40(8)19-14-11-15-20-40)44-37(51)43-29(38(3,4)5)24-45-22-25-17-12-13-18-28(25)54(45,52)53/h10,12-13,17-18,26-27,29-31,33H,2,9,11,14-16,19-24H2,1,3-8H3,(H,41,49)(H,42,48)(H2,43,44,51)/t26-,27?,29+,30-,31-,33+/m0/s1
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5 -48.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27049
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-2,3-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C38H58N6O7S/c1-11-13-17-25(30(45)33(47)39-19-12-2)40-32(46)29-28-24(38(28,9)10)21-44(29)34(48)31(37(6,7)8)42-35(49)41-27(36(3,4)5)22-43-20-23-16-14-15-18-26(23)52(43,50)51/h12,14-16,18,24-25,27-29,31H,2,11,13,17,19-22H2,1,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49)/t24-,25?,27+,28-,29-,31+/m0/s1
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5 -48.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27000
PNG
(ketoamide derived macrocyclic inhibitor, 24 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC\C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H58N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h8-9,14-16,19-20,26-28,30-32H,10-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t26-,27-,28-,30-,31-,32-/m0/s1
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5 -48.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27020
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C37H58N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h8,16,19,21,24-27,29-30H,1,9-15,17-18,20,22-23H2,2-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1
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5 -48.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27066
PNG
(2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-...)
Show SMILES C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1C(=O)CN(C)CC1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C37H59N7O8/c1-9-16-38-33(49)31(47)24-15-13-11-10-12-14-17-52-22(2)29(34(50)44-18-23-28(37(23,6)7)30(44)32(48)39-24)41-35(51)40-25(36(3,4)5)19-43-26(45)20-42(8)21-27(43)46/h9,22-25,28-30H,1,10-21H2,2-8H3,(H,38,49)(H,39,48)(H2,40,41,51)/t22-,23-,24-,25+,28-,29-,30-/m0/s1
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6 -47.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27002
PNG
(2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)am...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H61N7O7/c1-39(2,3)45-38(54)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(50)32-30-26(40(30,4)5)24-47(32)36(28)52)33(49)35(51)41-23-29(48)44-31(37(53)46(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,51)(H,42,50)(H,44,48)(H2,43,45,54)/t26-,27-,28-,30-,31-,32-/m0/s1
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6 -47.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27033
PNG
(3-{[(1R,2S,5S)-3-[(2S)-2-({[(2S)-1-(1,1-dioxo-1,2-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCS1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C34H58N6O7S/c1-11-15-22(26(41)29(43)35-16-12-2)36-28(42)25-24-21(34(24,9)10)19-40(25)30(44)27(33(6,7)8)38-31(45)37-23(32(3,4)5)20-39-17-13-14-18-48(39,46)47/h12,21-25,27H,2,11,13-20H2,1,3-10H3,(H,35,43)(H,36,42)(H2,37,38,45)/t21-,22?,23+,24-,25-,27+/m0/s1
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6 -47.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 1105-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.111
BindingDB Entry DOI: 10.7270/Q22B8WBZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27001
PNG
(ketoamide derived macrocyclic inhibitor, 25 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1
Show InChI InChI=1S/C40H60N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h14-16,19-20,26-28,30-32H,8-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/t26-,27-,28-,30-,31-,32-/m0/s1
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6 -47.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27067
PNG
(2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimeth...)
Show SMILES C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C39H62N6O8/c1-10-17-40-34(50)32(48)25-16-14-12-11-13-15-18-53-23(2)30(35(51)45-21-24-29(39(24,8)9)31(45)33(49)41-25)43-36(52)42-26(37(3,4)5)22-44-27(46)19-38(6,7)20-28(44)47/h10,23-26,29-31H,1,11-22H2,2-9H3,(H,40,50)(H,41,49)(H2,42,43,52)/t23-,24-,25-,26+,29-,30-,31-/m0/s1
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7 -47.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12483
PNG
((2S)-({N-[3-({[(5S,8S,10R)-5-cyclohexyl-3,6-dioxo-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCCCO2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H58N6O9/c1-4-14-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)29-16-7-5-8-17-29)45-40(53)34-25-32-27-49(34)43(56)38(30-18-9-6-10-19-30)46-35(50)24-28-15-13-20-31(23-28)57-21-11-12-22-58-32/h5,7-8,13,15-17,20,23,30,32-34,37-38H,4,6,9-12,14,18-19,21-22,24-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t32-,33?,34+,37+,38+/m1/s1
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7 -47.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27063
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]1COCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C38H60N6O8/c1-9-16-39-33(49)31(47)24-15-13-11-10-12-14-17-52-22-25(34(50)44-20-23-29(38(23,7)8)30(44)32(48)40-24)41-35(51)42-26(36(2,3)4)21-43-27(45)18-37(5,6)19-28(43)46/h9,23-26,29-30H,1,10-22H2,2-8H3,(H,39,49)(H,40,48)(H2,41,42,51)/t23-,24-,25-,26+,29-,30-/m0/s1
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7 -47.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
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