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Compile Data Set for Download or QSAR

Found 88 hits Enz. Inhib. hit(s) with all data for entry = 50016730   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172842
PNG
(CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172839
PNG
(CHEMBL197668 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C23H17ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h1-10,13-14,29H,11-12H2
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0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50172853
PNG
(CHEMBL439678 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
Show InChI InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against tissue plasminogen activator


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172852
PNG
(CHEMBL196315 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172830
PNG
(CHEMBL370396 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)
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0.520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172842
PNG
(CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
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0.75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172852
PNG
(CHEMBL196315 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)
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0.770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172835
PNG
((2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-tetraz...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
Show InChI InChI=1S/C21H22F2N8O/c22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31/h1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172854
PNG
(CHEMBL196733 | [2,2-Difluoro-2-(1-oxy-pyridin-2-yl...)
Show SMILES Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
Show InChI InChI=1S/C23H19F2N7O2/c1-15-10-18-21(22(29-15)27-12-23(24,25)19-8-4-5-9-32(19)33)30-20(34-18)11-16-6-2-3-7-17(16)31-14-26-13-28-31/h2-10,13-14H,11-12H2,1H3,(H,27,29)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172848
PNG
((2-Piperidin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzy...)
Show SMILES C(CC1CCCCN1)Nc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
Show InChI InChI=1S/C21H24N8O/c1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24)
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172853
PNG
(CHEMBL439678 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
Show InChI InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172828
PNG
(CHEMBL194414 | [2,2-Difluoro-2-(1-oxy-pyridin-2-yl...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
Show InChI InChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25)
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172836
PNG
((2,2-Difluoro-2-pyridin-2-yl-ethyl)-[2-(2-tetrazol...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1
Show InChI InChI=1S/C22H17F2N7O/c23-22(24,19-10-3-4-11-25-19)13-26-16-7-5-9-18-21(16)28-20(32-18)12-15-6-1-2-8-17(15)31-14-27-29-30-31/h1-11,14,26H,12-13H2
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172837
PNG
(CHEMBL198436 | [2-(3-Chloro-benzyl)-6-methyl-oxazo...)
Show SMILES Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
Show InChI InChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126302
PNG
(2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINY...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2F)c1=O
Show InChI InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172828
PNG
(CHEMBL194414 | [2,2-Difluoro-2-(1-oxy-pyridin-2-yl...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
Show InChI InChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25)
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2.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172830
PNG
(CHEMBL370396 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172855
PNG
(CHEMBL194316 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12
Show InChI InChI=1S/C20H15ClF2N4O2/c21-14-5-3-4-13(10-14)11-17-26-18-15(29-17)7-8-24-19(18)25-12-20(22,23)16-6-1-2-9-27(16)28/h1-10H,11-12H2,(H,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172833
PNG
(CHEMBL198071 | [2-(3-Chloro-benzyl)-6-methyl-oxazo...)
Show SMILES Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCCC2CCCCN2)n1
Show InChI InChI=1S/C21H25ClN4O/c1-14-11-18-20(21(25-14)24-10-8-17-7-2-3-9-23-17)26-19(27-18)13-15-5-4-6-16(22)12-15/h4-6,11-12,17,23H,2-3,7-10,13H2,1H3,(H,24,25)
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172827
PNG
(CHEMBL198923 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cccc(Cl)c3)nc12)C1CCCCN1
Show InChI InChI=1S/C20H21ClF2N4O/c21-14-5-3-4-13(10-14)11-17-27-18-15(28-17)7-9-25-19(18)26-12-20(22,23)16-6-1-2-8-24-16/h3-5,7,9-10,16,24H,1-2,6,8,11-12H2,(H,25,26)
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172851
PNG
(CHEMBL197773 | [2-(2,5-Dichloro-benzyl)-benzooxazo...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1
Show InChI InChI=1S/C21H15Cl2F2N3O/c22-14-7-8-15(23)13(10-14)11-19-28-20-16(4-3-5-17(20)29-19)27-12-21(24,25)18-6-1-2-9-26-18/h1-10,27H,11-12H2
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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3.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172847
PNG
(CHEMBL194670 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H25ClF3N7O/c25-17-4-5-19(35-15-29-14-32-35)16(11-17)12-21-33-22-20(36-21)7-9-31-23(22)30-8-6-18-3-1-2-10-34(18)13-24(26,27)28/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,30,31)
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4.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172843
PNG
((2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-[1,2,4...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)
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4.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50172830
PNG
(CHEMBL370396 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)
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4.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172837
PNG
(CHEMBL198436 | [2-(3-Chloro-benzyl)-6-methyl-oxazo...)
Show SMILES Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
Show InChI InChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26)
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50172847
PNG
(CHEMBL194670 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H25ClF3N7O/c25-17-4-5-19(35-15-29-14-32-35)16(11-17)12-21-33-22-20(36-21)7-9-31-23(22)30-8-6-18-3-1-2-10-34(18)13-24(26,27)28/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,30,31)
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6.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172848
PNG
((2-Piperidin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzy...)
Show SMILES C(CC1CCCCN1)Nc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
Show InChI InChI=1S/C21H24N8O/c1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24)
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172854
PNG
(CHEMBL196733 | [2,2-Difluoro-2-(1-oxy-pyridin-2-yl...)
Show SMILES Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
Show InChI InChI=1S/C23H19F2N7O2/c1-15-10-18-21(22(29-15)27-12-23(24,25)19-8-4-5-9-32(19)33)30-20(34-18)11-16-6-2-3-7-17(16)31-14-26-13-28-31/h2-10,13-14H,11-12H2,1H3,(H,27,29)
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7.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172849
PNG
(CHEMBL194560 | [2-(3-Chloro-benzyl)-6-methyl-oxazo...)
Show SMILES Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1
Show InChI InChI=1S/C21H17ClF2N4O/c1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10H,11-12H2,1H3,(H,26,27)
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7.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172834
PNG
(CHEMBL194569 | [2,2-Difluoro-2-(1-oxy-pyridin-2-yl...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3N3C[N-]C=[NH+]3)nc12 |c:31|
Show InChI InChI=1S/C22H18F2N7O2/c23-22(24,18-7-3-4-10-31(18)32)12-27-21-20-17(8-9-26-21)33-19(29-20)11-15-5-1-2-6-16(15)30-14-25-13-28-30/h1-10,13H,11-12,14H2,(H-,25,26,27,28)/q-1/p+1
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9.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172857
PNG
((2,2-Difluoro-2-pyridin-2-yl-ethyl)-[2-(2-[1,2,4]t...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C23H18F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-11,14-15,28H,12-13H2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50172835
PNG
((2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-tetraz...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
Show InChI InChI=1S/C21H22F2N8O/c22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31/h1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
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