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PubMed code 17174378

Compile data set for download or QSAR
Found 12 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
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85267
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES Clc1ccccc1C1C(C(C1c1nc2ccc(cc2[nH]1)C1=[NH+]CCN1)c1ccccc1Cl)c1nc2ccc(cc2[nH]1)C1=[NH+]CCN1 |t:24,49,(10.42,-5.22,;9.09,-5.99,;9.09,-7.53,;7.75,-8.3,;6.42,-7.53,;6.42,-5.99,;7.75,-5.22,;7.76,-3.68,;8.85,-2.58,;7.76,-1.5,;6.67,-2.58,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-2.68,-3.57,;-3.61,-4.91,;-2.82,-6.05,;-1.32,-5.66,;7.76,.04,;9.1,.81,;9.1,2.35,;7.76,3.12,;6.43,2.35,;6.43,.81,;5.34,-.27,;10.39,-2.59,;10.87,-4.05,;12.41,-4.05,;13.44,-5.19,;14.94,-4.87,;15.42,-3.41,;14.39,-2.27,;12.88,-2.59,;11.64,-1.68,;16.93,-3.09,;18.07,-4.12,;19.21,-3.29,;19.04,-2.08,;17.55,-1.68,)|
Show InChI InChI=1S/C36H30Cl2N8/c37-23-7-3-1-5-21(23)29-31(35-43-25-11-9-19(17-27(25)45-35)33-39-13-14-40-33)30(22-6-2-4-8-24(22)38)32(29)36-44-26-12-10-20(18-28(26)46-36)34-41-15-16-42-34/h1-12,17-18,29-32H,13-16H2,(H,39,40)(H,41,42)(H,43,45)(H,44,46)/p+2
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n/an/a>1.70E+3n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85264
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES C1C[NH+]=C(N1)c1ccc2nc([nH]c2c1)C1C(C(C1c1ccccc1)c1nc2ccc(cc2[nH]1)C1=[NH+]CCN1)c1ccccc1 |c:2,t:40,(19.08,-1.84,;19.4,-3.35,;18.07,-4.12,;16.93,-3.09,;17.55,-1.68,;15.42,-3.41,;14.94,-4.87,;13.44,-5.19,;12.41,-4.05,;10.87,-4.05,;10.39,-2.59,;11.64,-1.68,;12.88,-2.59,;14.39,-2.27,;8.85,-2.58,;7.76,-1.5,;6.67,-2.58,;7.76,-3.68,;7.75,-5.22,;6.42,-5.99,;6.42,-7.53,;7.75,-8.3,;9.09,-7.53,;9.09,-5.99,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-2.68,-3.57,;-3.64,-4.77,;-2.81,-6.06,;-1.32,-5.66,;7.76,.04,;6.43,.81,;6.43,2.35,;7.76,3.12,;9.1,2.35,;9.1,.81,)|
Show InChI InChI=1S/C36H32N8/c1-3-7-21(8-4-1)29-31(35-41-25-13-11-23(19-27(25)43-35)33-37-15-16-38-33)30(22-9-5-2-6-10-22)32(29)36-42-26-14-12-24(20-28(26)44-36)34-39-17-18-40-34/h1-14,19-20,29-32H,15-18H2,(H,37,38)(H,39,40)(H,41,43)(H,42,44)/p+2
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n/an/a 2.80E+3 200n/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85265
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)C1C(C(C1c1ccccc1)c1nc2ccc(cc2[nH]1)C(N)=[NH2+])c1ccccc1 |(17.55,-1.68,;16.93,-3.09,;18.07,-4.12,;15.42,-3.41,;14.94,-4.87,;13.44,-5.19,;12.41,-4.05,;10.87,-4.05,;10.39,-2.59,;11.64,-1.68,;12.88,-2.59,;14.39,-2.27,;8.85,-2.58,;7.76,-1.5,;6.67,-2.58,;7.76,-3.68,;7.75,-5.22,;6.42,-5.99,;6.42,-7.53,;7.75,-8.3,;9.09,-7.53,;9.09,-5.99,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-1.32,-5.66,;-2.68,-3.57,;7.76,.04,;6.43,.81,;6.43,2.35,;7.76,3.12,;9.1,2.35,;9.1,.81,)|
Show InChI InChI=1S/C32H28N8/c33-29(34)19-11-13-21-23(15-19)39-31(37-21)27-25(17-7-3-1-4-8-17)28(26(27)18-9-5-2-6-10-18)32-38-22-14-12-20(30(35)36)16-24(22)40-32/h1-16,25-28H,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40)/p+2
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n/an/a 5.60E+3n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85269
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES CC(C)NC(=[NH2+])c1ccc2nc([nH]c2c1)C1C(C(C1c1ccccc1Cl)c1nc2ccc(cc2[nH]1)C(N)=[NH+]C(C)C)c1ccccc1Cl |w:37.43,(-.11,-8.04,;-.03,-6.5,;1.35,-5.8,;-1.32,-5.66,;-1.24,-4.12,;-2.68,-3.57,;.1,-3.35,;.1,-1.81,;1.43,-1.04,;2.76,-1.81,;4.23,-1.34,;5.13,-2.58,;4.23,-3.83,;2.76,-3.35,;1.43,-4.12,;6.67,-2.58,;7.76,-3.68,;8.85,-2.58,;7.76,-1.5,;7.76,.04,;9.1,.81,;9.1,2.35,;7.76,3.12,;6.43,2.35,;6.43,.81,;5.34,-.27,;10.39,-2.59,;10.87,-4.05,;12.41,-4.05,;13.44,-5.19,;14.94,-4.87,;15.42,-3.41,;14.39,-2.27,;12.88,-2.59,;11.64,-1.68,;16.93,-3.09,;18.07,-4.12,;17.55,-1.68,;16.65,-.44,;17.27,.97,;15.12,-.6,;7.75,-5.22,;6.42,-5.99,;6.42,-7.53,;7.75,-8.3,;9.09,-7.53,;9.09,-5.99,;10.42,-5.22,)|
Show InChI InChI=1S/C38H38Cl2N8/c1-19(2)43-35(41)21-13-15-27-29(17-21)47-37(45-27)33-31(23-9-5-7-11-25(23)39)34(32(33)24-10-6-8-12-26(24)40)38-46-28-16-14-22(18-30(28)48-38)36(42)44-20(3)4/h5-20,31-34H,1-4H3,(H2,41,43)(H2,42,44)(H,45,47)(H,46,48)/p+2
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n/an/a 6.00E+3n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85268
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)C1C(C(C1c1ccccc1Cl)c1nc2ccc(cc2[nH]1)C(N)=[NH2+])c1ccccc1Cl |(17.55,-1.68,;16.93,-3.09,;18.07,-4.12,;15.42,-3.41,;14.94,-4.87,;13.44,-5.19,;12.41,-4.05,;10.87,-4.05,;10.39,-2.59,;11.64,-1.68,;12.88,-2.59,;14.39,-2.27,;8.85,-2.58,;7.76,-3.68,;6.67,-2.58,;7.76,-1.5,;7.76,.04,;9.1,.81,;9.1,2.35,;7.76,3.12,;6.43,2.35,;6.43,.81,;5.34,-.27,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-1.32,-5.66,;-2.68,-3.57,;7.75,-5.22,;6.42,-5.99,;6.42,-7.53,;7.75,-8.3,;9.09,-7.53,;9.09,-5.99,;10.42,-5.22,)|
Show InChI InChI=1S/C32H26Cl2N8/c33-19-7-3-1-5-17(19)25-27(31-39-21-11-9-15(29(35)36)13-23(21)41-31)26(18-6-2-4-8-20(18)34)28(25)32-40-22-12-10-16(30(37)38)14-24(22)42-32/h1-14,25-28H,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)/p+2
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n/an/a 7.00E+3n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85270
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES C1C[NH+]=C(N1)c1ccc2nc([nH]c2c1)C1C(C(C1c1ccco1)c1nc2ccc(cc2[nH]1)C1=[NH+]CCN1)c1ccco1 |c:2,t:39,(19.09,-1.68,;19.48,-3.33,;18.07,-4.12,;16.93,-3.09,;17.55,-1.68,;15.42,-3.41,;14.94,-4.87,;13.44,-5.19,;12.41,-4.05,;10.87,-4.05,;10.39,-2.59,;11.64,-1.68,;12.88,-2.59,;14.39,-2.27,;8.85,-2.58,;7.76,-1.5,;6.67,-2.58,;7.76,-3.68,;7.75,-5.22,;6.51,-6.12,;6.98,-7.59,;8.52,-7.59,;9,-6.12,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-2.68,-3.57,;-3.76,-4.83,;-2.82,-6.27,;-1.32,-5.66,;7.76,.04,;8.91,1.07,;8.28,2.48,;6.75,2.32,;6.43,.81,)|
Show InChI InChI=1S/C32H28N8O2/c1-3-23(41-13-1)25-27(31-37-19-7-5-17(15-21(19)39-31)29-33-9-10-34-29)26(24-4-2-14-42-24)28(25)32-38-20-8-6-18(16-22(20)40-32)30-35-11-12-36-30/h1-8,13-16,25-28H,9-12H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)/p+2
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n/an/a 8.00E+3n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85271
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES C1C[NH+]=C(N1)c1ccc2nc([nH]c2c1)C1C(C(C1c1cccs1)c1nc2ccc(cc2[nH]1)C1=[NH+]CCN1)c1cccs1 |c:2,t:39,(19.09,-1.68,;19.48,-3.33,;18.07,-4.12,;16.93,-3.09,;17.55,-1.68,;15.42,-3.41,;14.94,-4.87,;13.44,-5.19,;12.41,-4.05,;10.87,-4.05,;10.39,-2.59,;11.64,-1.68,;12.88,-2.59,;14.39,-2.27,;8.85,-2.58,;7.76,-1.5,;6.67,-2.58,;7.76,-3.68,;7.75,-5.22,;6.51,-6.12,;6.98,-7.59,;8.52,-7.59,;9,-6.12,;5.13,-2.58,;4.23,-1.34,;2.76,-1.81,;1.43,-1.04,;.1,-1.81,;.1,-3.35,;1.43,-4.12,;2.76,-3.35,;4.23,-3.83,;-1.24,-4.12,;-2.68,-3.57,;-3.76,-4.83,;-2.82,-6.27,;-1.32,-5.66,;7.76,.04,;8.91,1.07,;8.28,2.48,;6.75,2.32,;6.43,.81,)|
Show InChI InChI=1S/C32H28N8S2/c1-3-23(41-13-1)25-27(31-37-19-7-5-17(15-21(19)39-31)29-33-9-10-34-29)26(24-4-2-14-42-24)28(25)32-38-20-8-6-18(16-22(20)40-32)30-35-11-12-36-30/h1-8,13-16,25-28H,9-12H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)/p+2
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n/an/a 1.00E+4n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85266
PNG
(2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazo...)
Show SMILES CC(C)NC(=[NH2+])c1ccc2nc([nH]c2c1)C1C(C(C1c1ccccc1)c1nc2ccc(cc2[nH]1)C(N)=[NH+]C(C)C)c1ccccc1 |w:36.42,(-.11,-8.04,;-.03,-6.5,;1.35,-5.8,;-1.32,-5.66,;-1.24,-4.12,;-2.68,-3.57,;.1,-3.35,;.1,-1.81,;1.43,-1.04,;2.76,-1.81,;4.23,-1.34,;5.13,-2.58,;4.23,-3.83,;2.76,-3.35,;1.43,-4.12,;6.67,-2.58,;7.76,-1.5,;8.85,-2.58,;7.76,-3.68,;7.75,-5.22,;6.42,-5.99,;6.42,-7.53,;7.75,-8.3,;9.09,-7.53,;9.09,-5.99,;10.39,-2.59,;10.87,-4.05,;12.41,-4.05,;13.44,-5.19,;14.94,-4.87,;15.42,-3.41,;14.39,-2.27,;12.88,-2.59,;11.64,-1.68,;16.93,-3.09,;18.07,-4.12,;17.55,-1.68,;16.65,-.44,;17.27,.97,;15.12,-.6,;7.76,.04,;6.43,.81,;6.43,2.35,;7.76,3.12,;9.1,2.35,;9.1,.81,)|
Show InChI InChI=1S/C38H40N8/c1-21(2)41-35(39)25-15-17-27-29(19-25)45-37(43-27)33-31(23-11-7-5-8-12-23)34(32(33)24-13-9-6-10-14-24)38-44-28-18-16-26(20-30(28)46-38)36(40)42-22(3)4/h5-22,31-34H,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46)/p+2
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n/an/a>1.00E+4n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85262
PNG
(Benzimidazole derivative, 3)
Show SMILES C1C[NH+]=C(N1)c1ccc2nc(C=Cc3ccccc3)[nH]c2c1 |w:11.11,c:2|
Show InChI InChI=1S/C18H16N4/c1-2-4-13(5-3-1)6-9-17-21-15-8-7-14(12-16(15)22-17)18-19-10-11-20-18/h1-9,12H,10-11H2,(H,19,20)(H,21,22)/p+1/b9-6+
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n/an/a 1.00E+4n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85261
PNG
(Benzimidazole derivative, 2)
Show SMILES C1C[NH+]=C(N1)c1ccc2nc([nH]c2c1)-c1c[nH]cn1 |c:2|
Show InChI InChI=1S/C13H10N6/c1-2-9-10(5-8(1)12-15-3-4-16-12)19-13(18-9)11-6-14-7-17-11/h1-2,5-7H,3-4H2,(H,15,16)/p+1/b13-11-
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n/an/a 1.80E+4n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85260
PNG
(Benzimidazole derivative, 1)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1c[nH]cn1
Show InChI InChI=1S/C11H8N6/c12-10(13)6-1-2-7-8(3-6)17-11(16-7)9-4-14-5-15-9/h1-5H,(H3,12,13)/p+1/b11-9-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.30E+4n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 3


(Homo sapiens (Human))		BDBM85263
PNG
(Benzimidazole derivative, 4)
Show SMILES C(=C/c1ccccc1)\c1nc2ccccc2[nH]1
Show InChI InChI=1S/C15H12N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H,(H,16,17)/b11-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.425



The Josip Juraj Strossmayer University



Assay Description
The IC50 value is defined as the concentration of an inhibitor with caused 50% reduction of the enzyme activity under specific condition. The princi...

Bioorg Chem 35: 153-69 (2007)


Article DOI: 10.1016/j.bioorg.2006.11.002
BindingDB Entry DOI: 10.7270/Q2NK3CKP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%