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Compile Data Set for Download or QSAR

Found 40 hits of ph data with Target = 'Thrombin'   
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


(Bos taurus (Bovine))
BDBM50009926
PNG
(CHEMBL3250026)
Show SMILES NC(=[NH2+])SCc1ccc(CS(=O)(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H15N3O5S2.BrH/c16-15(17)24-9-11-1-3-12(4-2-11)10-25(21,22)23-14-7-5-13(6-8-14)18(19)20;/h1-8H,9-10H2,(H3,16,17);1H
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9.30E+5n/an/an/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of 16 X 10'-7 M bovine thrombin using Z-Lys-nitrophenyl ester as substrate incubated up to 1 hr at pH 6


J Med Chem 21: 456-9 (1978)


Article DOI: 10.1021/jm00203a009
BindingDB Entry DOI: 10.7270/Q2736SFF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237190
PNG
(Rutin myristate)
Show SMILES CCCCCCCCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C41H56O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(46)57-37-21(2)54-40(36(52)34(37)50)53-20-28-31(47)33(49)35(51)41(56-28)58-39-32(48)30-26(45)18-23(42)19-27(30)55-38(39)22-15-16-24(43)25(44)17-22/h15-19,21,28,31,33-37,40-45,47,49-52H,3-14,20H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237208
PNG
(4-Guanidinobenzoate)
Show SMILES NC(N)=Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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n/an/a 4.00E+5n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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Article
PubMed
n/an/a 3.50E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237207
PNG
(Esculin stearate)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
Show InChI InChI=1S/C33H50O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(35)40-22-27-30(37)31(38)32(39)33(43-27)42-26-20-23-18-19-29(36)41-25(23)21-24(26)34/h18-21,27,30-34,37-39H,2-17,22H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237206
PNG
(Esculin palmitate)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
Show InChI InChI=1S/C31H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(33)38-20-25-28(35)29(36)30(37)31(41-25)40-24-18-21-16-17-27(34)39-23(21)19-22(24)32/h16-19,25,28-32,35-37H,2-15,20H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237205
PNG
(Esculin myristate)
Show SMILES CCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
Show InChI InChI=1S/C29H42O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-24(31)36-18-23-26(33)27(34)28(35)29(39-23)38-22-16-19-14-15-25(32)37-21(19)17-20(22)30/h14-17,23,26-30,33-35H,2-13,18H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237204
PNG
(Esculin laurate)
Show SMILES CCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
Show InChI InChI=1S/C27H38O10/c1-2-3-4-5-6-7-8-9-10-11-22(29)34-16-21-24(31)25(32)26(33)27(37-21)36-20-14-17-12-13-23(30)35-19(17)15-18(20)28/h12-15,21,24-28,31-33H,2-11,16H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237203
PNG
(Esculin)
Show SMILES OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
Show InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237202
PNG
(Phloridzin stearate)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C39H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(44)48-26-33-36(45)37(46)38(47)39(50-33)49-32-25-29(41)24-31(43)35(32)30(42)23-20-27-18-21-28(40)22-19-27/h18-19,21-22,24-25,33,36-41,43,45-47H,2-17,20,23,26H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237201
PNG
(Phloridzin palmitate)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C37H54O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(42)46-24-31-34(43)35(44)36(45)37(48-31)47-30-23-27(39)22-29(41)33(30)28(40)21-18-25-16-19-26(38)20-17-25/h16-17,19-20,22-23,31,34-39,41,43-45H,2-15,18,21,24H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237200
PNG
(Phloridzin myristate)
Show SMILES CCCCCCCCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C35H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(40)44-22-29-32(41)33(42)34(43)35(46-29)45-28-21-25(37)20-27(39)31(28)26(38)19-16-23-14-17-24(36)18-15-23/h14-15,17-18,20-21,29,32-37,39,41-43H,2-13,16,19,22H2,1H3
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n/an/a 7.50E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237199
PNG
(Phloridzin laurate)
Show SMILES CCCCCCCCCCCC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C33H46O11/c1-2-3-4-5-6-7-8-9-10-11-28(38)42-20-27-30(39)31(40)32(41)33(44-27)43-26-19-23(35)18-25(37)29(26)24(36)17-14-21-12-15-22(34)16-13-21/h12-13,15-16,18-19,27,30-35,37,39-41H,2-11,14,17,20H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237198
PNG
(Phloridzin)
Show SMILES OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237184
PNG
(Rutin)
Show SMILES CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237185
PNG
(Rutin butyrate)
Show SMILES CCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C31H36O17/c1-3-4-19(36)47-27-11(2)44-30(26(42)24(27)40)43-10-18-21(37)23(39)25(41)31(46-18)48-29-22(38)20-16(35)8-13(32)9-17(20)45-28(29)12-5-6-14(33)15(34)7-12/h5-9,11,18,21,23-27,30-35,37,39-42H,3-4,10H2,1-2H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237186
PNG
(Rutin caproate | Rutin capronate)
Show SMILES CCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C33H40O17/c1-3-4-5-6-21(38)49-29-13(2)46-32(28(44)26(29)42)45-12-20-23(39)25(41)27(43)33(48-20)50-31-24(40)22-18(37)10-15(34)11-19(22)47-30(31)14-7-8-16(35)17(36)9-14/h7-11,13,20,23,25-29,32-37,39,41-44H,3-6,12H2,1-2H3
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n/an/a 3.20E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237187
PNG
(Rutin caprylate)
Show SMILES CCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C35H44O17/c1-3-4-5-6-7-8-23(40)51-31-15(2)48-34(30(46)28(31)44)47-14-22-25(41)27(43)29(45)35(50-22)52-33-26(42)24-20(39)12-17(36)13-21(24)49-32(33)16-9-10-18(37)19(38)11-16/h9-13,15,22,25,27-31,34-39,41,43-46H,3-8,14H2,1-2H3
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Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237186
PNG
(Rutin caproate | Rutin capronate)
Show SMILES CCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C33H40O17/c1-3-4-5-6-21(38)49-29-13(2)46-32(28(44)26(29)42)45-12-20-23(39)25(41)27(43)33(48-20)50-31-24(40)22-18(37)10-15(34)11-19(22)47-30(31)14-7-8-16(35)17(36)9-14/h7-11,13,20,23,25-29,32-37,39,41-44H,3-6,12H2,1-2H3
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n/an/a 3.20E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237189
PNG
(Rutin laurate)
Show SMILES CCCCCCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C39H52O17/c1-3-4-5-6-7-8-9-10-11-12-27(44)55-35-19(2)52-38(34(50)32(35)48)51-18-26-29(45)31(47)33(49)39(54-26)56-37-30(46)28-24(43)16-21(40)17-25(28)53-36(37)20-13-14-22(41)23(42)15-20/h13-17,19,26,29,31-35,38-43,45,47-50H,3-12,18H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237191
PNG
(Rutin palmitate)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C43H60O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(48)59-39-23(2)56-42(38(54)36(39)52)55-22-30-33(49)35(51)37(53)43(58-30)60-41-34(50)32-28(47)20-25(44)21-29(32)57-40(41)24-17-18-26(45)27(46)19-24/h17-21,23,30,33,35-39,42-47,49,51-54H,3-16,22H2,1-2H3
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n/an/a 3.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237192
PNG
(Rutin stearate)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C45H64O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(50)61-41-25(2)58-44(40(56)38(41)54)57-24-32-35(51)37(53)39(55)45(60-32)62-43-36(52)34-30(49)22-27(46)23-31(34)59-42(43)26-19-20-28(47)29(48)21-26/h19-23,25,32,35,37-41,44-49,51,53-56H,3-18,24H2,1-2H3
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n/an/a 8.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237193
PNG
(Rutin oleate)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C45H62O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(50)61-41-25(2)58-44(40(56)38(41)54)57-24-32-35(51)37(53)39(55)45(60-32)62-43-36(52)34-30(49)22-27(46)23-31(34)59-42(43)26-19-20-28(47)29(48)21-26/h10-11,19-23,25,32,35,37-41,44-49,51,53-56H,3-9,12-18,24H2,1-2H3/b11-10-
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n/an/a 9.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237194
PNG
(Rutin linoleate)
Show SMILES CCCC\C=C/C\C=C/CCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C44H58O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(49)60-40-24(2)57-43(39(55)37(40)53)56-23-31-34(50)36(52)38(54)44(59-31)61-42-35(51)33-29(48)21-26(45)22-30(33)58-41(42)25-18-19-27(46)28(47)20-25/h6-7,9-10,18-22,24,31,34,36-40,43-48,50,52-55H,3-5,8,11-17,23H2,1-2H3/b7-6-,10-9-
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n/an/a 5.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237195
PNG
(Rutin linolenate)
Show SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C45H58O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(50)61-41-25(2)58-44(40(56)38(41)54)57-24-32-35(51)37(53)39(55)45(60-32)62-43-36(52)34-30(49)22-27(46)23-31(34)59-42(43)26-19-20-28(47)29(48)21-26/h4-5,7-8,10-11,19-23,25,32,35,37-41,44-49,51,53-56H,3,6,9,12-18,24H2,1-2H3/b5-4-,8-7-,11-10-
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n/an/a 7.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237196
PNG
(Rutin arachidonate)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C46H58O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(51)62-42-26(2)59-45(41(57)39(42)55)58-25-33-36(52)38(54)40(56)46(61-33)63-44-37(53)35-31(50)23-28(47)24-32(35)60-43(44)27-20-21-29(48)30(49)22-27/h7-8,10-11,13-14,16-17,20-24,26,33,36,38-42,45-50,52,54-57H,3-6,9,12,15,18-19,25H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
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n/an/a 5.00E+3n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM237197
PNG
(Rutin erucate)
Show SMILES CCCCCCCC\C=C/CCCCCCCCCC(=O)OC1C(C)OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C1O
Show InChI InChI=1S/C47H66O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(52)63-43-27(2)60-46(42(58)40(43)56)59-26-34-37(53)39(55)41(57)47(62-34)64-45-38(54)36-32(51)24-29(48)25-33(36)61-44(45)28-21-22-30(49)31(50)23-28/h10-11,21-25,27,34,37,39-43,46-51,53,55-58H,3-9,12-20,26H2,1-2H3/b11-10-
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n/an/a 1.00E+4n/an/an/an/a8.0n/a



Slovak University of Technology



Assay Description
The rate of hydrolysis of the substrates (0.3 mM) by trypsin (18 U/ml), thrombin (12.5 NIH U/ml), urokinase (62500 IU/ml) and elastase (8.4 U/ml) was...


J Enzyme Inhib Med Chem 27: 800-9 (2012)


Article DOI: 10.3109/14756366.2010.616860
BindingDB Entry DOI: 10.7270/Q2RR1X5T
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21739
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N20O18S2/c1-6-34(3)50-61(101)81-43-32-106-107-33-44(80-54(94)38(18-11-23-72-66(68)69)75-48(90)30-74-53(93)40(29-49(91)92)77-59(99)45-20-13-25-85(45)63(103)41(78-57(43)97)28-37-16-9-8-10-17-37)58(98)84-52(36(5)89)62(102)76-39(19-12-24-73-67(70)71)55(95)79-42(31-88)56(96)83-51(35(4)7-2)65(105)87-27-15-22-47(87)64(104)86-26-14-21-46(86)60(100)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,93)(H,75,90)(H,76,102)(H,77,99)(H,78,97)(H,79,95)(H,80,94)(H,81,101)(H,82,100)(H,83,96)(H,84,98)(H,91,92)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
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860 -34.3n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21737
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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5.00E+3 -30.0n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21749
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C68H106N18O18S2/c1-6-36(3)52-63(100)80-45-34-105-106-35-46(79-56(93)40(21-12-14-26-72-68(70)71)74-50(89)32-73-55(92)42(31-51(90)91)76-61(98)47-22-15-27-84(47)65(102)43(77-59(45)96)30-39-18-9-8-10-19-39)60(97)83-54(38(5)88)64(101)75-41(20-11-13-25-69)57(94)78-44(33-87)58(95)82-53(37(4)7-2)67(104)86-29-17-24-49(86)66(103)85-28-16-23-48(85)62(99)81-52/h8-10,18-19,36-38,40-49,52-54,87-88H,6-7,11-17,20-35,69H2,1-5H3,(H,73,92)(H,74,89)(H,75,101)(H,76,98)(H,77,96)(H,78,94)(H,79,93)(H,80,100)(H,81,99)(H,82,95)(H,83,97)(H,90,91)(H4,70,71,72)/t36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1
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7.63E+3 -28.9n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21751
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C68H106N18O18S2/c1-6-36(3)52-63(100)80-45-33-105-35-106-34-46(79-56(93)40(20-13-25-72-68(70)71)74-50(89)31-73-55(92)42(30-51(90)91)76-61(98)47-21-14-26-84(47)65(102)43(77-59(45)96)29-39-17-9-8-10-18-39)60(97)83-54(38(5)88)64(101)75-41(19-11-12-24-69)57(94)78-44(32-87)58(95)82-53(37(4)7-2)67(104)86-28-16-23-49(86)66(103)85-27-15-22-48(85)62(99)81-52/h8-10,17-18,36-38,40-49,52-54,87-88H,6-7,11-16,19-35,69H2,1-5H3,(H,73,92)(H,74,89)(H,75,101)(H,76,98)(H,77,96)(H,78,94)(H,79,93)(H,80,100)(H,81,99)(H,82,95)(H,83,97)(H,90,91)(H4,70,71,72)/t36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1
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1.00E+4 -28.3n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21746
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C71H106N18O18S2/c1-6-37(3)55-66(103)83-48-35-108-109-36-49(63(100)86-57(39(5)91)67(104)78-44(18-10-11-25-72)60(97)81-47(34-90)61(98)85-56(38(4)7-2)70(107)89-29-15-22-52(89)69(106)88-28-14-21-51(88)65(102)84-55)82-59(96)43(19-12-26-75-71(73)74)77-53(92)33-76-58(95)45(32-54(93)94)79-64(101)50-20-13-27-87(50)68(105)46(80-62(48)99)31-40-23-24-41-16-8-9-17-42(41)30-40/h8-9,16-17,23-24,30,37-39,43-52,55-57,90-91H,6-7,10-15,18-22,25-29,31-36,72H2,1-5H3,(H,76,95)(H,77,92)(H,78,104)(H,79,101)(H,80,99)(H,81,97)(H,82,96)(H,83,103)(H,84,102)(H,85,98)(H,86,100)(H,93,94)(H4,73,74,75)/t37-,38-,39+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
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1.63E+4 -27.1n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21747
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C73H108N18O18S2/c1-6-39(3)57-68(105)85-50-37-110-111-38-51(65(102)88-59(41(5)93)69(106)80-46(19-11-12-28-74)62(99)83-49(36-92)63(100)87-58(40(4)7-2)72(109)91-32-16-23-54(91)71(108)90-31-15-22-53(90)67(104)86-57)84-61(98)45(20-13-29-77-73(75)76)79-55(94)35-78-60(97)47(34-56(95)96)81-66(103)52-21-14-30-89(52)70(107)48(82-64(50)101)33-42-24-26-44(27-25-42)43-17-9-8-10-18-43/h8-10,17-18,24-27,39-41,45-54,57-59,92-93H,6-7,11-16,19-23,28-38,74H2,1-5H3,(H,78,97)(H,79,94)(H,80,106)(H,81,103)(H,82,101)(H,83,99)(H,84,98)(H,85,105)(H,86,104)(H,87,100)(H,88,102)(H,95,96)(H4,75,76,77)/t39-,40-,41+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1
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2.56E+4 -25.9n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21748
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H99F5N18O18S2/c1-6-30(3)51-62(104)84-39-28-109-110-29-40(59(101)87-53(32(5)92)63(105)79-35(14-8-9-19-73)56(98)82-38(27-91)57(99)86-52(31(4)7-2)66(108)90-23-13-18-43(90)65(107)89-22-12-17-42(89)61(103)85-51)83-55(97)34(15-10-20-76-67(74)75)78-44(93)26-77-54(96)36(25-45(94)95)80-60(102)41-16-11-21-88(41)64(106)37(81-58(39)100)24-33-46(68)48(70)50(72)49(71)47(33)69/h30-32,34-43,51-53,91-92H,6-29,73H2,1-5H3,(H,77,96)(H,78,93)(H,79,105)(H,80,102)(H,81,100)(H,82,98)(H,83,97)(H,84,104)(H,85,103)(H,86,99)(H,87,101)(H,94,95)(H4,74,75,76)/t30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,51-,52-,53-/m0/s1
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3.36E+4 -25.3n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21744
PNG
(2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H106N18O20/c1-6-35(3)51-62(101)79-43(32-86)57(96)76-42(29-38-17-9-8-10-18-38)64(103)83-26-14-21-46(83)60(99)75-41(30-50(91)92)54(93)72-31-49(90)73-39(20-13-25-71-67(69)70)55(94)77-45(34-88)59(98)82-53(37(5)89)63(102)74-40(19-11-12-24-68)56(95)78-44(33-87)58(97)81-52(36(4)7-2)66(105)85-28-16-23-48(85)65(104)84-27-15-22-47(84)61(100)80-51/h8-10,17-18,35-37,39-48,51-53,86-89H,6-7,11-16,19-34,68H2,1-5H3,(H,72,93)(H,73,90)(H,74,102)(H,75,99)(H,76,96)(H,77,94)(H,78,95)(H,79,101)(H,80,100)(H,81,97)(H,82,98)(H,91,92)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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4.04E+4 -24.8n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21743
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C68H106N18O18S2/c1-6-36(3)52-63(100)80-45-34-105-106-35-46(79-56(93)40(21-14-26-72-68(70)71)74-50(89)32-73-55(92)42(31-51(90)91)76-61(98)47-22-15-27-84(47)65(102)43(77-59(45)96)30-39-18-10-8-11-19-39)60(97)83-54(38(5)88)64(101)75-41(20-12-9-13-25-69)57(94)78-44(33-87)58(95)82-53(37(4)7-2)67(104)86-29-17-24-49(86)66(103)85-28-16-23-48(85)62(99)81-52/h8,10-11,18-19,36-38,40-49,52-54,87-88H,6-7,9,12-17,20-35,69H2,1-5H3,(H,73,92)(H,74,89)(H,75,101)(H,76,98)(H,77,96)(H,78,94)(H,79,93)(H,80,100)(H,81,99)(H,82,95)(H,83,97)(H,90,91)(H4,70,71,72)/t36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1
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4.56E+4 -24.5n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21741
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)N=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C71H104N18O18S2/c1-6-37(3)55-66(103)83-48-35-108-109-36-49(63(100)86-57(39(5)91)67(104)78-43(18-11-12-26-72)59(96)81-47(34-90)61(98)85-56(38(4)7-2)70(107)89-29-15-21-52(89)69(106)88-28-14-20-51(88)65(102)84-55)82-60(97)44(30-41-22-24-42(25-23-41)76-71(73)74)77-53(92)33-75-58(95)45(32-54(93)94)79-64(101)50-19-13-27-87(50)68(105)46(80-62(48)99)31-40-16-9-8-10-17-40/h8-10,16-17,22-25,37-39,43-52,55-57,90-91H,6-7,11-15,18-21,26-36,72H2,1-5H3,(H,75,95)(H,77,92)(H,78,104)(H,79,101)(H,80,99)(H,81,96)(H,82,97)(H,83,103)(H,84,102)(H,85,98)(H,86,100)(H,93,94)(H4,73,74,76)/t37-,38-,39+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
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1.64E+5 -21.4n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21742
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H103N17O19S2/c1-6-35(3)51-62(98)78-44-33-104-105-34-45(77-55(91)39(20-13-25-70-67(69)103)72-49(87)31-71-54(90)41(30-50(88)89)74-60(96)46-21-14-26-82(46)64(100)42(75-58(44)94)29-38-17-9-8-10-18-38)59(95)81-53(37(5)86)63(99)73-40(19-11-12-24-68)56(92)76-43(32-85)57(93)80-52(36(4)7-2)66(102)84-28-16-23-48(84)65(101)83-27-15-22-47(83)61(97)79-51/h8-10,17-18,35-37,39-48,51-53,85-86H,6-7,11-16,19-34,68H2,1-5H3,(H,71,90)(H,72,87)(H,73,99)(H,74,96)(H,75,94)(H,76,92)(H,77,91)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,88,89)(H3,69,70,103)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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8.27E+5 -17.4n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21745
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O
Show InChI InChI=1S/C66H101N19O19S2/c1-4-34(2)51-65(104)85-27-13-20-47(85)64(103)84-26-12-19-46(84)60(99)74-39(21-22-48(68)88)56(95)79-43-32-105-106-33-44(59(98)82-52(35(3)87)62(101)75-38(16-8-9-23-67)55(94)78-42(31-86)57(96)81-51)80-54(93)37(17-10-24-71-66(69)70)73-49(89)30-72-53(92)40(29-50(90)91)76-61(100)45-18-11-25-83(45)63(102)41(77-58(43)97)28-36-14-6-5-7-15-36/h5-7,14-15,34-35,37-47,51-52,86-87H,4,8-13,16-33,67H2,1-3H3,(H2,68,88)(H,72,92)(H,73,89)(H,74,99)(H,75,101)(H,76,100)(H,77,97)(H,78,94)(H,79,95)(H,80,93)(H,81,96)(H,82,98)(H,90,91)(H4,69,70,71)/t34-,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-/m0/s1
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>2.50E+6>-14.7n/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM21740
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C66H102N18O18S2/c1-6-34(3)50-61(98)78-43-32-103-104-33-44(77-54(91)38(19-12-24-70-66(68)69)72-48(87)30-71-53(90)40(29-49(88)89)74-59(96)45-20-13-25-82(45)63(100)41(75-57(43)94)28-37-16-9-8-10-17-37)58(95)81-52(36(5)86)62(99)73-39(18-11-23-67)55(92)76-42(31-85)56(93)80-51(35(4)7-2)65(102)84-27-15-22-47(84)64(101)83-26-14-21-46(83)60(97)79-50/h8-10,16-17,34-36,38-47,50-52,85-86H,6-7,11-15,18-33,67H2,1-5H3,(H,71,90)(H,72,87)(H,73,99)(H,74,96)(H,75,94)(H,76,92)(H,77,91)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,88,89)(H4,68,69,70)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
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n/an/an/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)


Article DOI: 10.1021/jm0704898
BindingDB Entry DOI: 10.7270/Q2S75DNJ
More data for this
Ligand-Target Pair