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Patent code US8562945

Compile Data Set for Download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
Prolyl endopeptidase FAP


(Homo sapiens (Human))		BDBM103917
PNG
(US8562945, 253)
Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCC(=O)NCC(=O)N3CCCC3B(O)O)CC3=[N](C=CN3C)[Re+]21 |c:2,4,32,t:30|
Show InChI InChI=1S/C22H36BN7O4.Re/c1-27-13-9-24-19(27)16-29(17-20-25-10-14-28(20)2)11-5-3-4-8-21(31)26-15-22(32)30-12-6-7-18(30)23(33)34;/h9-10,13-14,18,33-34H,3-8,11-12,15-17H2,1-2H3,(H,26,31);/q;+1
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n/an/a 20n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit separase enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Prolyl endopeptidase FAP


(Homo sapiens (Human))		BDBM103918
PNG
(US8562945, 254)
Show SMILES OB(O)C1CCCN1C(=O)CNC(=O)CCCCC[N]12CC3=CC=CC=[N]3[Re+]1[N]1=C(C2)C=CC=C1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C24H34BN5O4.Re/c31-23(28-17-24(32)30-16-8-11-22(30)25(33)34)12-2-1-7-15-29(18-20-9-3-5-13-26-20)19-21-10-4-6-14-27-21;/h3-6,9-10,13-14,22,33-34H,1-2,7-8,11-12,15-19H2,(H,28,31);/q;+1
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n/an/a 21n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit separase enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103909
PNG
(JNK3 inhibitor 6 | US8562945, 242)
Show SMILES NOOSc1ccc(CC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:17,21,23|
Show InChI InChI=1S/C16H19N3O4S.Re/c17-22-23-24-15-6-4-13(5-7-15)8-10-19(12-16(20)21)11-14-3-1-2-9-18-14;/h1-7,9H,8,10-12,17H2,(H,20,21);/q;+1/p-1
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n/an/a 23n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103908
PNG
(JNK3 inhibitor 5 | US8562945, 241)
Show SMILES NOOSc1ccc(CC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:14,16,21,25,27,t:12|
Show InChI InChI=1S/C20H22N4O2S.Re/c21-25-26-27-20-9-7-17(8-10-20)11-14-24(15-18-5-1-3-12-22-18)16-19-6-2-4-13-23-19;/h1-10,12-13H,11,14-16,21H2;/q;+1
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n/an/a 40n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103911
PNG
(JNK3 inhibitor 8 | US8562945, 246)
Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C27H36N6O2S2.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);/q;+1
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n/an/a 42n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103915
PNG
(US8562945, 250)
Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=[N](C=CN3C)[Re+]21 |c:2,4,37,t:35|
Show InChI InChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);/q;+1
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n/an/a 130n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103911
PNG
(JNK3 inhibitor 8 | US8562945, 246)
Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C27H36N6O2S2.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);/q;+1
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n/an/a 140n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103909
PNG
(JNK3 inhibitor 6 | US8562945, 242)
Show SMILES NOOSc1ccc(CC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:17,21,23|
Show InChI InChI=1S/C16H19N3O4S.Re/c17-22-23-24-15-6-4-13(5-7-15)8-10-19(12-16(20)21)11-14-3-1-2-9-18-14;/h1-7,9H,8,10-12,17H2,(H,20,21);/q;+1/p-1
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n/an/a 170n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103914
PNG
(US8562945, 249)
Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:27,31,33|
Show InChI InChI=1S/C23H33N5O4S2.Re/c24-31-32-34-21-12-10-19(11-13-21)27-23(33)26-15-6-3-1-2-4-8-16-28(18-22(29)30)17-20-9-5-7-14-25-20;/h5,7,9-14H,1-4,6,8,15-18,24H2,(H,29,30)(H2,26,27,33);/q;+1/p-1
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n/an/a 189n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103913
PNG
(US8562945, 248)
Show SMILES NOOSc1ccc(NC(=S)NCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:21,23,28,32,34,t:19|
Show InChI InChI=1S/C24H30N6O2S2.Re/c25-31-32-34-23-12-10-20(11-13-23)29-24(33)28-16-4-1-7-17-30(18-21-8-2-5-14-26-21)19-22-9-3-6-15-27-22;/h2-3,5-6,8-15H,1,4,7,16-19,25H2,(H2,28,29,33);/q;+1
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n/an/a 260n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103912
PNG
(US8562945, 247)
Show SMILES NOOSc1ccc(NC(=S)NCCOCCOCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C25H32N6O4S2.Re/c26-34-35-37-24-9-7-21(8-10-24)30-25(36)29-13-15-32-17-18-33-16-14-31(19-22-5-1-3-11-27-22)20-23-6-2-4-12-28-23;/h1-12H,13-20,26H2,(H2,29,30,36);/q;+1
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n/an/a 305n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103914
PNG
(US8562945, 249)
Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:27,31,33|
Show InChI InChI=1S/C23H33N5O4S2.Re/c24-31-32-34-21-12-10-19(11-13-21)27-23(33)26-15-6-3-1-2-4-8-16-28(18-22(29)30)17-20-9-5-7-14-25-20;/h5,7,9-14H,1-4,6,8,15-18,24H2,(H,29,30)(H2,26,27,33);/q;+1/p-1
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n/an/a 405n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103908
PNG
(JNK3 inhibitor 5 | US8562945, 241)
Show SMILES NOOSc1ccc(CC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:14,16,21,25,27,t:12|
Show InChI InChI=1S/C20H22N4O2S.Re/c21-25-26-27-20-9-7-17(8-10-20)11-14-24(15-18-5-1-3-12-22-18)16-19-6-2-4-13-23-19;/h1-10,12-13H,11,14-16,21H2;/q;+1
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n/an/a 445n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM103910
PNG
(JNK3 inhibitor 7 | US8562945, 243)
Show SMILES CN1C=C[N]2=C1C[N]1(CCc3ccc(SOON)cc3)CC3=[N](C=CN3C)[Re+]21 |c:2,4,25,t:23|
Show InChI InChI=1S/C18H24N6O2S.Re/c1-22-11-8-20-17(22)13-24(14-18-21-9-12-23(18)2)10-7-15-3-5-16(6-4-15)27-26-25-19;/h3-6,8-9,11-12H,7,10,13-14,19H2,1-2H3;/q;+1
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n/an/a 564n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103910
PNG
(JNK3 inhibitor 7 | US8562945, 243)
Show SMILES CN1C=C[N]2=C1C[N]1(CCc3ccc(SOON)cc3)CC3=[N](C=CN3C)[Re+]21 |c:2,4,25,t:23|
Show InChI InChI=1S/C18H24N6O2S.Re/c1-22-11-8-20-17(22)13-24(14-18-21-9-12-23(18)2)10-7-15-3-5-16(6-4-15)27-26-25-19;/h3-6,8-9,11-12H,7,10,13-14,19H2,1-2H3;/q;+1
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n/an/a 652n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103915
PNG
(US8562945, 250)
Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=[N](C=CN3C)[Re+]21 |c:2,4,37,t:35|
Show InChI InChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);/q;+1
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n/an/a 669n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103913
PNG
(US8562945, 248)
Show SMILES NOOSc1ccc(NC(=S)NCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:21,23,28,32,34,t:19|
Show InChI InChI=1S/C24H30N6O2S2.Re/c25-31-32-34-23-12-10-20(11-13-23)29-24(33)28-16-4-1-7-17-30(18-21-8-2-5-14-26-21)19-22-9-3-6-15-27-22;/h2-3,5-6,8-15H,1,4,7,16-19,25H2,(H2,28,29,33);/q;+1
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n/an/a 770n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM103912
PNG
(US8562945, 247)
Show SMILES NOOSc1ccc(NC(=S)NCCOCCOCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C25H32N6O4S2.Re/c26-34-35-37-24-9-7-21(8-10-24)30-25(36)29-13-15-32-17-18-33-16-14-31(19-22-5-1-3-11-27-22)20-23-6-2-4-12-28-23;/h1-12H,13-20,26H2,(H2,29,30,36);/q;+1
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n/an/a 2.16E+3n/an/an/an/a7.425



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Prolyl endopeptidase FAP


(Homo sapiens (Human))		BDBM103916
PNG
(US8562945, 252)
Show SMILES OB(O)C1CCCN1C(=O)CNC(=O)CCCCC[N@@]12CC(=O)O[Re]1[N]1=C(C2)C=CC=C1 |r,c:27,31,33|
Show InChI InChI=1S/C20H31BN4O6.Re/c26-18(23-13-19(27)25-12-6-8-17(25)21(30)31)9-2-1-5-11-24(15-20(28)29)14-16-7-3-4-10-22-16;/h3-4,7,10,17,30-31H,1-2,5-6,8-9,11-15H2,(H,23,26)(H,28,29);/q;+1/p-1
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antibodypedia
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US Patent
n/an/a 3.53E+3n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit separase enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM103917
PNG
(US8562945, 253)
Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCC(=O)NCC(=O)N3CCCC3B(O)O)CC3=[N](C=CN3C)[Re+]21 |c:2,4,32,t:30|
Show InChI InChI=1S/C22H36BN7O4.Re/c1-27-13-9-24-19(27)16-29(17-20-25-10-14-28(20)2)11-5-3-4-8-21(31)26-15-22(32)30-12-6-7-18(30)23(33)34;/h9-10,13-14,18,33-34H,3-8,11-12,15-17H2,1-2H3,(H,26,31);/q;+1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit DPPIV enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM103916
PNG
(US8562945, 252)
Show SMILES OB(O)C1CCCN1C(=O)CNC(=O)CCCCC[N@@]12CC(=O)O[Re]1[N]1=C(C2)C=CC=C1 |r,c:27,31,33|
Show InChI InChI=1S/C20H31BN4O6.Re/c26-18(23-13-19(27)25-12-6-8-17(25)21(30)31)9-2-1-5-11-24(15-20(28)29)14-16-7-3-4-10-22-16;/h3-4,7,10,17,30-31H,1-2,5-6,8-9,11-15H2,(H,23,26)(H,28,29);/q;+1/p-1
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n/an/a 1.96E+4n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit DPPIV enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM103918
PNG
(US8562945, 254)
Show SMILES OB(O)C1CCCN1C(=O)CNC(=O)CCCCC[N]12CC3=CC=CC=[N]3[Re+]1[N]1=C(C2)C=CC=C1 |c:24,26,31,35,37,t:22|
Show InChI InChI=1S/C24H34BN5O4.Re/c31-23(28-17-24(32)30-16-8-11-22(30)25(33)34)12-2-1-7-15-29(18-20-9-3-5-13-26-20)19-21-10-4-6-14-27-21;/h3-6,9-10,13-14,22,33-34H,1-2,7-8,11-12,15-19H2,(H,28,31);/q;+1
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n/an/a 2.54E+4n/an/an/an/an/an/a



Molecular Insight Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds were tested for their ability to inhibit DPPIV enzyme.

US Patent US8562945 (2013)


BindingDB Entry DOI: 10.7270/Q2XP73KD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%