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PubMed code 26151189

Compile data set for download or QSAR
Found 56 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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098600
PNG
(CHEMBL3594315)
Show SMILES CC(C)S(=O)(=O)c1ccc(NC(C)=O)cc1[C@H]1CCCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccccc1 |r|
Show InChI InChI=1/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/s2
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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58n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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830n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098592
PNG
(CHEMBL3594304)
Show SMILES Nc1nccc2cc(NC3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)
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920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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2.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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2.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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3.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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3.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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4.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098594
PNG
(CHEMBL3594302)
Show SMILES Nc1nccc2cc(NC3c4ccc(OCCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12
Show InChI InChI=1/C28H27N5O3/c29-27-24-11-8-22(16-20(24)12-13-30-27)33-26-19-6-9-23(10-7-19)36-14-2-5-25(34)32-21-4-1-3-18(15-21)17-31-28(26)35/h1,3-4,6-13,15-16,26,33H,2,5,14,17H2,(H2,29,30)(H,31,35)(H,32,34)
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4.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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4.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098666
PNG
(CHEMBL3594307)
Show SMILES Nc1nccc2cc(NC3c4ccc(CCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12
Show InChI InChI=1S/C24H32N4O7S/c1-15(24(32)33)26-23(31)16-3-6-19(7-4-16)28-11-9-18(10-12-28)25-14-22(30)17-5-8-21(29)20(13-17)27-36(2,34)35/h3-8,13,15,18,22,25,27,29-30H,9-12,14H2,1-2H3,(H,26,31)(H,32,33)/t15?,22-/m0/s1
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4.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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4.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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5.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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5.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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>6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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>6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098593
PNG
(CHEMBL3594303)
Show SMILES Nc1nccc2cc(NC3c4ccc(CCCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12
Show InChI InChI=1/C29H29N5O2/c30-28-25-13-12-24(17-22(25)14-15-31-28)34-27-21-10-8-19(9-11-21)4-1-2-7-26(35)33-23-6-3-5-20(16-23)18-32-29(27)36/h3,5-6,8-17,27,34H,1-2,4,7,18H2,(H2,30,31)(H,32,36)(H,33,35)
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6.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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6.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>9.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098601
PNG
(CHEMBL3594309)
Show SMILES CC(=O)Nc1cccc(CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
Show InChI InChI=1/C26H25N5O2/c1-17(32)30-21-9-5-6-18(14-21)16-29-26(33)24(19-7-3-2-4-8-19)31-22-10-11-23-20(15-22)12-13-28-25(23)27/h2-15,24,31H,16H2,1H3,(H2,27,28)(H,29,33)(H,30,32)
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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>1.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>1.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098708
PNG
(CHEMBL3594306)
Show SMILES Nc1nccc2cc(N[C@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>1.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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3.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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>3.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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>3.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098655
PNG
(CHEMBL3594308)
Show SMILES Nc1nccc2cc(NC(C(=O)NCc3ccccc3)c3ccccc3)ccc12
Show InChI InChI=1/C24H22N4O/c25-23-21-12-11-20(15-19(21)13-14-26-23)28-22(18-9-5-2-6-10-18)24(29)27-16-17-7-3-1-4-8-17/h1-15,22,28H,16H2,(H2,25,26)(H,27,29)
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PubMed
5.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%