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PubMed code 16413183

Compile data set for download or QSAR
Found 16 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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50180517
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-3'-ca...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(c2)C(N)=O)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14921
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(O)c2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O6/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(29)6-11/h1-9,16,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14917
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(Cl)c2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19ClN4O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14914
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES Cc1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O5/c1-12-3-2-4-13(7-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50180516
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6-hyd...)
Show SMILES COc1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O6/c1-35-15-4-2-3-12(7-15)16-8-14(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-13(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14912
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES CC(=O)c1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H22N4O6/c1-12(31)13-3-2-4-14(7-13)17-8-16(18(26(35)36)11-22(32)33)9-19(23(17)34)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h2-10,18,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14927
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES COc1ccccc1-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14939
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES Cc1ccccc1-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O5/c1-12-4-2-3-5-15(12)17-8-14(16(25(33)34)11-21(30)31)9-18(22(17)32)24-28-19-7-6-13(23(26)27)10-20(19)29-24/h2-10,16,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14897
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2ccccc2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)
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8n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14920
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(c2)C#N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H19N5O5/c26-11-12-2-1-3-13(6-12)16-7-15(17(25(34)35)10-21(31)32)8-18(22(16)33)24-29-19-5-4-14(23(27)28)9-20(19)30-24/h1-9,17,33H,10H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
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10n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14929
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1ccccc1F)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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12n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14903
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1ccccc1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O6/c25-22(26)11-5-6-17-18(9-11)28-23(27-17)16-8-12(14(24(33)34)10-20(30)31)7-15(21(16)32)13-3-1-2-4-19(13)29/h1-9,14,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
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13n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14937
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES Cc1ccc(cc1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O5/c1-12-2-4-13(5-3-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-7-6-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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18n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14944
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES COc1ccc(cc1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O6/c1-35-15-5-2-12(3-6-15)16-8-14(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-7-4-13(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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27n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14938
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2ccc(Cl)cc2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19ClN4O5/c25-14-4-1-11(2-5-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-6-3-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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37n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14943
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2ccc(O)cc2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O6/c25-22(26)12-3-6-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-1-4-14(29)5-2-11/h1-9,16,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
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65n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%