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PubMed code 21349711

Compile data set for download or QSAR
Found 19 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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339718
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(1,2,3,4-...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)N[C@H]2CCN(C2=O)c2ccc3CNCCc3c2)s1
Show InChI InChI=1S/C19H20ClN3O3S2/c20-18-4-3-16(27-18)7-10-28(25,26)22-17-6-9-23(19(17)24)15-2-1-14-12-21-8-5-13(14)11-15/h1-4,7,10-11,17,21-22H,5-6,8-9,12H2/b10-7+/t17-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339708
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(1-(5-fluoro-1,2,3...)
Show SMILES Fc1c2CCNCc2ccc1N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O
Show InChI InChI=1S/C19H19ClFN3O3S2/c20-17-4-2-13(28-17)7-10-29(26,27)23-15-6-9-24(19(15)25)16-3-1-12-11-22-8-5-14(12)18(16)21/h1-4,7,10,15,22-23H,5-6,8-9,11H2/b10-7+/t15-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339713
PNG
((S)-6-chloro-N-(2-oxo-1-(2,3,4,5-tetrahydro-1H-ben...)
Show SMILES Clc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CNCCCc2c1
Show InChI InChI=1S/C24H24ClN3O3S/c25-20-6-3-18-14-22(8-5-17(18)12-20)32(30,31)27-23-9-11-28(24(23)29)21-7-4-19-15-26-10-1-2-16(19)13-21/h3-8,12-14,23,26-27H,1-2,9-11,15H2/t23-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339716
PNG
((S)-6-chloro-N-(1-(6-fluoro-2,3,4,5-tetrahydro-1H-...)
Show SMILES Fc1c2CCCNCc2ccc1N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
Show InChI InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-21-9-11-29(24(21)30)22-8-5-17-14-27-10-1-2-20(17)23(22)26/h3-8,12-13,21,27-28H,1-2,9-11,14H2/t21-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339714
PNG
((S)-3-chloro-N-(2-oxo-1-(2,3,4,5-tetrahydro-1H-ben...)
Show SMILES Clc1c[nH]c2cc(ccc12)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CNCCCc2c1
Show InChI InChI=1S/C22H23ClN4O3S/c23-19-13-25-21-11-17(5-6-18(19)21)31(29,30)26-20-7-9-27(22(20)28)16-4-3-15-12-24-8-1-2-14(15)10-16/h3-6,10-11,13,20,24-26H,1-2,7-9,12H2/t20-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339711
PNG
((S)-3-chloro-N-(1-(7-fluoro-1,2,3,4-tetrahydroisoq...)
Show SMILES Fc1cc2CNCCc2cc1N1CC[C@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)C1=O
Show InChI InChI=1S/C21H20ClFN4O3S/c22-16-11-25-19-9-14(1-2-15(16)19)31(29,30)26-18-4-6-27(21(18)28)20-8-12-3-5-24-10-13(12)7-17(20)23/h1-2,7-9,11,18,24-26H,3-6,10H2/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339712
PNG
((S,E)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(2,3,4,...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)N[C@H]2CCN(C2=O)c2ccc3CNCCCc3c2)s1
Show InChI InChI=1S/C20H22ClN3O3S2/c21-19-6-5-17(28-19)8-11-29(26,27)23-18-7-10-24(20(18)25)16-4-3-15-13-22-9-1-2-14(15)12-16/h3-6,8,11-12,18,22-23H,1-2,7,9-10,13H2/b11-8+/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339719
PNG
((S)-6-chloro-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquin...)
Show SMILES Clc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CNCCc2c1
Show InChI InChI=1S/C23H22ClN3O3S/c24-19-4-1-16-13-21(6-3-15(16)11-19)31(29,30)26-22-8-10-27(23(22)28)20-5-2-18-14-25-9-7-17(18)12-20/h1-6,11-13,22,25-26H,7-10,14H2/t22-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339717
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(1-(2-methyl-1,2,3...)
Show SMILES CN1CCc2cc(ccc2C1)N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O
Show InChI InChI=1S/C20H22ClN3O3S2/c1-23-9-6-14-12-16(3-2-15(14)13-23)24-10-7-18(20(24)25)22-29(26,27)11-8-17-4-5-19(21)28-17/h2-5,8,11-12,18,22H,6-7,9-10,13H2,1H3/b11-8+/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339720
PNG
((S)-3-chloro-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquin...)
Show SMILES Clc1c[nH]c2cc(ccc12)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CNCCc2c1
Show InChI InChI=1S/C21H21ClN4O3S/c22-18-12-24-20-10-16(3-4-17(18)20)30(28,29)25-19-6-8-26(21(19)27)15-2-1-14-11-23-7-5-13(14)9-15/h1-4,9-10,12,19,23-25H,5-8,11H2/t19-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339715
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(1-(6-fluoro-2,3,4...)
Show SMILES Fc1c2CCCNCc2ccc1N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O
Show InChI InChI=1S/C20H21ClFN3O3S2/c21-18-6-4-14(29-18)8-11-30(27,28)24-16-7-10-25(20(16)26)17-5-3-13-12-23-9-1-2-15(13)19(17)22/h3-6,8,11,16,23-24H,1-2,7,9-10,12H2/b11-8+/t16-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339706
PNG
((S)-6-chloro-N-(1-(5-fluoro-1,2,3,4-tetrahydroisoq...)
Show SMILES Fc1c2CCNCc2ccc1N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
Show InChI InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339709
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(1-(7-fluoro-1,2,3...)
Show SMILES Fc1cc2CNCCc2cc1N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O
Show InChI InChI=1S/C19H19ClFN3O3S2/c20-18-2-1-14(28-18)5-8-29(26,27)23-16-4-7-24(19(16)25)17-10-12-3-6-22-11-13(12)9-15(17)21/h1-2,5,8-10,16,22-23H,3-4,6-7,11H2/b8-5+/t16-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50306134
PNG
(6-chloro-N-((S)-1-(2-fluoro-4-((S)-1-(methylamino)...)
Show SMILES CN[C@@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
Show InChI InChI=1S/C23H23ClFN3O3S/c1-14(26-2)15-5-8-22(20(25)13-15)28-10-9-21(23(28)29)27-32(30,31)19-7-4-16-11-18(24)6-3-17(16)12-19/h3-8,11-14,21,26-27H,9-10H2,1-2H3/t14-,21-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339710
PNG
((S)-3-chloro-N-(1-(5-fluoro-1,2,3,4-tetrahydroisoq...)
Show SMILES Fc1c2CCNCc2ccc1N1CC[C@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)C1=O
Show InChI InChI=1S/C21H20ClFN4O3S/c22-16-11-25-18-9-13(2-3-15(16)18)31(29,30)26-17-6-8-27(21(17)28)19-4-1-12-10-24-7-5-14(12)20(19)23/h1-4,9,11,17,24-26H,5-8,10H2/t17-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339707
PNG
((S)-6-chloro-N-(1-(7-fluoro-1,2,3,4-tetrahydroisoq...)
Show SMILES Fc1cc2CNCCc2cc1N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
Show InChI InChI=1S/C23H21ClFN3O3S/c24-18-3-1-15-10-19(4-2-14(15)9-18)32(30,31)27-21-6-8-28(23(21)29)22-12-16-5-7-26-13-17(16)11-20(22)25/h1-4,9-12,21,26-27H,5-8,13H2/t21-/m0/s1
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3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339721
PNG
((S)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(1,2,3,4-...)
Show SMILES Clc1ccc(\C=C\S(=O)(=O)N[C@H]2CCN(C2=O)c2ccc3CCNCc3c2)s1
Show InChI InChI=1S/C19H20ClN3O3S2/c20-18-4-3-16(27-18)7-10-28(25,26)22-17-6-9-23(19(17)24)15-2-1-13-5-8-21-12-14(13)11-15/h1-4,7,10-11,17,21-22H,5-6,8-9,12H2/b10-7+/t17-/m0/s1
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8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339722
PNG
((S)-6-chloro-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquin...)
Show SMILES Clc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C23H22ClN3O3S/c24-19-4-1-17-13-21(6-3-16(17)11-19)31(29,30)26-22-8-10-27(23(22)28)20-5-2-15-7-9-25-14-18(15)12-20/h1-6,11-13,22,25-26H,7-10,14H2/t22-/m0/s1
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MMDB

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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50339723
PNG
((S)-3-chloro-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquin...)
Show SMILES Clc1c[nH]c2cc(ccc12)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C21H21ClN4O3S/c22-18-12-24-20-10-16(3-4-17(18)20)30(28,29)25-19-6-8-26(21(19)27)15-2-1-13-5-7-23-11-14(13)9-15/h1-4,9-10,12,19,23-25H,5-8,11H2/t19-/m0/s1
PDB
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UniChem

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Article
PubMed
15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1588-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.129
BindingDB Entry DOI: 10.7270/Q2RN385P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%