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PubMed code 16621574

Compile data set for download or QSAR
Found 28 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 VII


(Homo sapiens (Human))
BDBM13592
PNG
(2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyp...)
Show SMILES COc1ccc(-c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
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PubMed
10 -45.2n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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35 -42.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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81 -40.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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88 -39.9n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM13588
PNG
((4-Carbamimidoyl-phenylamino)-[3-ethoxy-5-(tetra-h...)
Show SMILES CCOc1cc(OC2CCOC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)
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140 -38.7n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13592
PNG
(2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyp...)
Show SMILES COc1ccc(-c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
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150n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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190 -38.0n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13587
PNG
((RS)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2...)
Show SMILES CCOc1cc(OCC)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H22FN3O4/c1-3-26-13-9-14(16(20)15(10-13)27-4-2)17(19(24)25)23-12-7-5-11(6-8-12)18(21)22/h5-10,17,23H,3-4H2,1-2H3,(H3,21,22)(H,24,25)
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200 -37.9n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13592
PNG
(2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyp...)
Show SMILES COc1ccc(-c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
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240n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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410n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13588
PNG
((4-Carbamimidoyl-phenylamino)-[3-ethoxy-5-(tetra-h...)
Show SMILES CCOc1cc(OC2CCOC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)
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2.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13587
PNG
((RS)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2...)
Show SMILES CCOc1cc(OCC)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H22FN3O4/c1-3-26-13-9-14(16(20)15(10-13)27-4-2)17(19(24)25)23-12-7-5-11(6-8-12)18(21)22/h5-10,17,23H,3-4H2,1-2H3,(H3,21,22)(H,24,25)
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3.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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3.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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3.70E+3 -30.7n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13592
PNG
(2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyp...)
Show SMILES COc1ccc(-c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
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4.30E+3 -30.3n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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4.50E+3 -30.2n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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5.60E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13588
PNG
((4-Carbamimidoyl-phenylamino)-[3-ethoxy-5-(tetra-h...)
Show SMILES CCOc1cc(OC2CCOC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)
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>6.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13587
PNG
((RS)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2...)
Show SMILES CCOc1cc(OCC)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H22FN3O4/c1-3-26-13-9-14(16(20)15(10-13)27-4-2)17(19(24)25)23-12-7-5-11(6-8-12)18(21)22/h5-10,17,23H,3-4H2,1-2H3,(H3,21,22)(H,24,25)
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6.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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7.10E+3 -29.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13587
PNG
((RS)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2...)
Show SMILES CCOc1cc(OCC)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H22FN3O4/c1-3-26-13-9-14(16(20)15(10-13)27-4-2)17(19(24)25)23-12-7-5-11(6-8-12)18(21)22/h5-10,17,23H,3-4H2,1-2H3,(H3,21,22)(H,24,25)
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8.80E+3 -28.6n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13588
PNG
((4-Carbamimidoyl-phenylamino)-[3-ethoxy-5-(tetra-h...)
Show SMILES CCOc1cc(OC2CCOC2)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)
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1.07E+4 -28.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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1.69E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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>3.50E+4>-25.2n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%