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Compile Data Set for Download or QSAR

Found 5412 hits Enz. Inhib. hit(s) with Target = 'Adenosine deaminase'   
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))
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))
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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n/an/a 6.50E+3n/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
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))
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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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))
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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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))
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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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))
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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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))
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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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))
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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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))
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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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))
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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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))
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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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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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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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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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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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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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))
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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n/an/a 6.40n/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
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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n/an/a 0.260n/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
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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n/an/a 0.350n/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
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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n/an/a 73n/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
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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n/an/a 63n/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
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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n/an/a 44n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM21955
PNG
(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxym...)
Show SMILES Nc1n[nH]c(=O)c2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O5/c11-8-4-5(9(19)14-13-8)15(2-12-4)10-7(18)6(17)3(1-16)20-10/h2-3,6-7,10,16-18H,1H2,(H2,11,13)(H,14,19)/t3-,6-,7-,10-/m1/s1
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1.06E+4 -28.4n/an/an/an/an/a7.025



University of Maryland Baltimore County



Assay Description
The target compounds were screened against calf intestine ADA in vitro by monitoring the rate of hydrolyzing adenosine into inosine spectrophotometri...


J Med Chem 51: 694-8 (2008)


Article DOI: 10.1021/jm700931t
BindingDB Entry DOI: 10.7270/Q20R9MP1
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM21953
PNG
(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)o...)
Show SMILES Nc1n[nH]c(=O)c2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Show InChI InChI=1S/C10H13N5O4/c11-9-7-8(10(18)14-13-9)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H2,11,13)(H,14,18)/t4-,5+,6+/m0/s1
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1.21E+4 -28.1n/an/an/an/an/a7.025



University of Maryland Baltimore County



Assay Description
The target compounds were screened against calf intestine ADA in vitro by monitoring the rate of hydrolyzing adenosine into inosine spectrophotometri...


J Med Chem 51: 694-8 (2008)


Article DOI: 10.1021/jm700931t
BindingDB Entry DOI: 10.7270/Q20R9MP1
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM21957
PNG
(4-(hydrazinocarbonyl)-1-beta-D-ribofuranosyl-1H-im...)
Show SMILES NNC(=N)c1c(ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)NN
Show InChI InChI=1S/C10H17N7O5/c11-8(15-12)5-4(9(21)16-13)14-2-17(5)10-7(20)6(19)3(1-18)22-10/h2-3,6-7,10,18-20H,1,12-13H2,(H2,11,15)(H,16,21)/t3-,6-,7-,10-/m1/s1
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2.65E+4 -26.1n/an/an/an/an/a7.025



University of Maryland Baltimore County



Assay Description
The target compounds were screened against calf intestine ADA in vitro by monitoring the rate of hydrolyzing adenosine into inosine spectrophotometri...


J Med Chem 51: 694-8 (2008)


Article DOI: 10.1021/jm700931t
BindingDB Entry DOI: 10.7270/Q20R9MP1
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM21956
PNG
(7-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxym...)
Show SMILES Nc1n[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12
Show InChI InChI=1S/C10H13N5O5/c11-8-5-4(9(19)14-13-8)12-2-15(5)10-7(18)6(17)3(1-16)20-10/h2-3,6-7,10,16-18H,1H2,(H2,11,13)(H,14,19)/t3-,6-,7-,10-/m1/s1
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5.14E+4 -24.5n/an/an/an/an/a7.025



University of Maryland Baltimore County



Assay Description
The target compounds were screened against calf intestine ADA in vitro by monitoring the rate of hydrolyzing adenosine into inosine spectrophotometri...


J Med Chem 51: 694-8 (2008)


Article DOI: 10.1021/jm700931t
BindingDB Entry DOI: 10.7270/Q20R9MP1
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM21954
PNG
(7-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)o...)
Show SMILES Nc1n[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c12
Show InChI InChI=1S/C10H13N5O4/c11-9-8-7(10(18)14-13-9)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H2,11,13)(H,14,18)/t4-,5+,6+/m0/s1
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5.20E+4 -24.5n/an/an/an/an/a7.025



University of Maryland Baltimore County



Assay Description
The target compounds were screened against calf intestine ADA in vitro by monitoring the rate of hydrolyzing adenosine into inosine spectrophotometri...


J Med Chem 51: 694-8 (2008)


Article DOI: 10.1021/jm700931t
BindingDB Entry DOI: 10.7270/Q20R9MP1
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28388
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H15F3N6O2/c21-20(22,23)13-3-7-15(8-4-13)27-19(31)26-14-5-1-12(2-6-14)9-29-10-16-17(28-29)24-11-25-18(16)30/h1-8,10-11H,9H2,(H2,26,27,31)(H,24,25,28,30)
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160 -39.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28383
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30)
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510 -36.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28382
PNG
(4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H14FN5O2/c20-14-5-3-13(4-6-14)18(26)23-15-7-1-12(2-8-15)9-25-10-16-17(24-25)21-11-22-19(16)27/h1-8,10-11H,9H2,(H,23,26)(H,21,22,24,27)
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960 -34.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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PubMed
1.14E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28387
PNG
(1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C19H15FN6O2/c20-13-3-7-15(8-4-13)24-19(28)23-14-5-1-12(2-6-14)9-26-10-16-17(25-26)21-11-22-18(16)27/h1-8,10-11H,9H2,(H2,23,24,28)(H,21,22,25,27)
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1.15E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28389
PNG
(1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29)
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PubMed
2.01E+3 -33.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28385
PNG
(3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26)
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PubMed
2.42E+3 -32.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28380
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c25-18(14-4-2-1-3-5-14)22-15-8-6-13(7-9-15)10-24-11-16-17(23-24)20-12-21-19(16)26/h1-9,11-12H,10H2,(H,22,25)(H,20,21,23,26)
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1.27E+4 -28.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28381
PNG
(4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyr...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27)
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1.56E+4 -27.9n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28386
PNG
(1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(Cn3cc4c(n3)nc[nH]c4=O)cc2)cc1
Show InChI InChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27)
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2.83E+4 -26.4n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28384
PNG
(N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-y...)
Show SMILES O=C(Cc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H17N5O2/c26-18(10-14-4-2-1-3-5-14)23-16-8-6-15(7-9-16)11-25-12-17-19(24-25)21-13-22-20(17)27/h1-9,12-13H,10-11H2,(H,23,26)(H,21,22,24,27)
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4.79E+4 -25.1n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28392
PNG
(1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyri...)
Show SMILES O=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27)
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8.57E+4 -23.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28391
PNG
(1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyra...)
Show SMILES O=C(Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33)
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1.08E+5 -23.0n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28390
PNG
(1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[...)
Show SMILES O=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(n2)nc[nH]c3=O)cc1
Show InChI InChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33)
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1.86E+5 -21.6n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28379
PNG
(2-undecyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one ...)
Show SMILES CCCCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C16H26N4O/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-15(19-20)17-13-18-16(14)21/h12-13H,2-11H2,1H3,(H,17,18,19,21)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28377
PNG
(2-nonyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | ...)
Show SMILES CCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C14H22N4O/c1-2-3-4-5-6-7-8-9-18-10-12-13(17-18)15-11-16-14(12)19/h10-11H,2-9H2,1H3,(H,15,16,17,19)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28378
PNG
(2-decyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | ...)
Show SMILES CCCCCCCCCCn1cc2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C15H24N4O/c1-2-3-4-5-6-7-8-9-10-19-11-13-14(18-19)16-12-17-15(13)20/h11-12H,2-10H2,1H3,(H,16,17,18,20)
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n/an/an/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
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