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PubMed code 21035339

Compile data set for download or QSAR
Found 16 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331670
PNG
(CHEMBL1289648)
Show SMILES Clc1ccc2CCNCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O |r|
Show InChI InChI=1S/C27H32Cl2N6O2/c28-22-8-7-20-9-12-30-10-4-11-31-16-23(13-19-5-2-1-3-6-19)34-26-27(37)35(24(29)17-33-26)18-25(36)32-15-21(20)14-22/h1-3,5-8,14,17,23,30-31H,4,9-13,15-16,18H2,(H,32,36)(H,33,34)/t23-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331669
PNG
((6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1 |r|
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50301574
PNG
(CHEMBL568990 | Chlorodysinosin A)
Show SMILES [#6]-[#8]-[#6@H](-[#6]-[#8]S([#8-])(=O)=O)-[#6](=O)-[#7]-[#6@H](-[#6@H](Cl)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6@@H](-[#8])-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-1=[#6]-[#6]\[#7+](-[#6]-1)=[#6](\[#7])-[#7] |r,t:38|
Show InChI InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H6,28,29,30,31,36,37,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331671
PNG
(CHEMBL256744 | micropeptin 103)
Show SMILES CCCCCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C52H72N10O13/c1-7-8-10-19-40(65)55-27-41(66)58-44(29(4)63)48(70)60-45-30(5)75-52(74)43(28(2)3)59-47(69)37(25-32-26-54-34-18-14-13-17-33(32)34)61(6)51(73)38(24-31-15-11-9-12-16-31)62-42(67)23-21-36(50(62)72)57-46(68)35(56-49(45)71)20-22-39(53)64/h9,11-18,26,28-30,35-38,42-45,54,63,67H,7-8,10,19-25,27H2,1-6H3,(H2,53,64)(H,55,65)(H,56,71)(H,57,68)(H,58,66)(H,59,69)(H,60,70)/t29-,30-,35+,36+,37+,38+,42-,43+,44+,45+/m1/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331664
PNG
((4S,7R)-18-chloro-7-cyclohexyl-4-isobutyl-4,5,7,8,...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)CCCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C29H41ClN4O3/c1-18(2)15-25-28(36)31-17-22-21-16-20(30)13-14-24(21)32-23(22)11-7-4-8-12-26(35)34-27(29(37)33-25)19-9-5-3-6-10-19/h13-14,16,18-19,25,27,32H,3-12,15,17H2,1-2H3,(H,31,36)(H,33,37)(H,34,35)/t25-,27+/m0/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331668
PNG
(CHEMBL1289860)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NS(=O)(=O)CC\C=C\Cc2[nH]c3ccc(Cl)cc3c2CNC1=O)C1CCCCC1 |r,t:15|
Show InChI InChI=1S/C28H39ClN4O4S/c1-18(2)15-25-27(34)30-17-22-21-16-20(29)12-13-24(21)31-23(22)11-7-4-8-14-38(36,37)33-26(28(35)32-25)19-9-5-3-6-10-19/h4,7,12-13,16,18-19,25-26,31,33H,3,5-6,8-11,14-15,17H2,1-2H3,(H,30,34)(H,32,35)/b7-4+/t25-,26+/m0/s1
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n/an/a 6.79E+4n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50331667
PNG
(CHEMBL1290074 | N-((R)-2-((S)-1-((2-allyl-5-chloro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC=C)C1CCCCC1)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C31H43ClN4O3/c1-5-7-14-28(37)36-29(21-12-9-8-10-13-21)31(39)35-27(17-20(3)4)30(38)33-19-24-23-18-22(32)15-16-26(23)34-25(24)11-6-2/h5-6,15-16,18,20-21,27,29,34H,1-2,7-14,17,19H2,3-4H3,(H,33,38)(H,35,39)(H,36,37)/t27-,29+/m0/s1
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n/an/a 1.03E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50331666
PNG
((S)-N-((R)-2-((S)-1-((2-allyl-5-chloro-1H-indol-3-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C37H47ClN4O3/c1-5-13-28(25-15-9-7-10-16-25)35(43)42-34(26-17-11-8-12-18-26)37(45)41-33(21-24(3)4)36(44)39-23-30-29-22-27(38)19-20-32(29)40-31(30)14-6-2/h5-7,9-10,15-16,19-20,22,24,26,28,33-34,40H,1-2,8,11-14,17-18,21,23H2,3-4H3,(H,39,44)(H,41,45)(H,42,43)/t28-,33-,34+/m0/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of activated protein C


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50331665
PNG
((4S,7R,10S)-18-chloro-7-cyclohexyl-4-isobutyl-10-p...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](C\C=C\Cc2[nH]c3ccc(Cl)cc3c2CNC1=O)c1ccccc1)C1CCCCC1 |r,t:14|
Show InChI InChI=1S/C35H43ClN4O3/c1-22(2)19-31-34(42)37-21-28-27-20-25(36)17-18-30(27)38-29(28)16-10-9-15-26(23-11-5-3-6-12-23)33(41)40-32(35(43)39-31)24-13-7-4-8-14-24/h3,5-6,9-12,17-18,20,22,24,26,31-32,38H,4,7-8,13-16,19,21H2,1-2H3,(H,37,42)(H,39,43)(H,40,41)/b10-9+/t26-,31-,32+/m0/s1
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n/an/a 1.36E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50331665
PNG
((4S,7R,10S)-18-chloro-7-cyclohexyl-4-isobutyl-10-p...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](C\C=C\Cc2[nH]c3ccc(Cl)cc3c2CNC1=O)c1ccccc1)C1CCCCC1 |r,t:14|
Show InChI InChI=1S/C35H43ClN4O3/c1-22(2)19-31-34(42)37-21-28-27-20-25(36)17-18-30(27)38-29(28)16-10-9-15-26(23-11-5-3-6-12-23)33(41)40-32(35(43)39-31)24-13-7-4-8-14-24/h3,5-6,9-12,17-18,20,22,24,26,31-32,38H,4,7-8,13-16,19,21H2,1-2H3,(H,37,42)(H,39,43)(H,40,41)/b10-9+/t26-,31-,32+/m0/s1
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n/an/a 1.45E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of activated protein C


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50331666
PNG
((S)-N-((R)-2-((S)-1-((2-allyl-5-chloro-1H-indol-3-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C37H47ClN4O3/c1-5-13-28(25-15-9-7-10-16-25)35(43)42-34(26-17-11-8-12-18-26)37(45)41-33(21-24(3)4)36(44)39-23-30-29-22-27(38)19-20-32(29)40-31(30)14-6-2/h5-7,9-10,15-16,19-20,22,24,26,28,33-34,40H,1-2,8,11-14,17-18,21,23H2,3-4H3,(H,39,44)(H,41,45)(H,42,43)/t28-,33-,34+/m0/s1
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n/an/a 1.46E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50331672
PNG
(CHEMBL1289978)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NS(=O)(=O)CCCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C28H41ClN4O4S/c1-18(2)15-25-27(34)30-17-22-21-16-20(29)12-13-24(21)31-23(22)11-7-4-8-14-38(36,37)33-26(28(35)32-25)19-9-5-3-6-10-19/h12-13,16,18-19,25-26,31,33H,3-11,14-15,17H2,1-2H3,(H,30,34)(H,32,35)/t25-,26+/m0/s1
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n/an/a 1.76E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50331667
PNG
(CHEMBL1290074 | N-((R)-2-((S)-1-((2-allyl-5-chloro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC=C)C1CCCCC1)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C31H43ClN4O3/c1-5-7-14-28(37)36-29(21-12-9-8-10-13-21)31(39)35-27(17-20(3)4)30(38)33-19-24-23-18-22(32)15-16-26(23)34-25(24)11-6-2/h5-6,15-16,18,20-21,27,29,34H,1-2,7-14,17,19H2,3-4H3,(H,33,38)(H,35,39)(H,36,37)/t27-,29+/m0/s1
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n/an/a 2.84E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of activated protein C


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50331664
PNG
((4S,7R)-18-chloro-7-cyclohexyl-4-isobutyl-4,5,7,8,...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)CCCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C29H41ClN4O3/c1-18(2)15-25-28(36)31-17-22-21-16-20(30)13-14-24(21)32-23(22)11-7-4-8-12-26(35)34-27(29(37)33-25)19-9-5-3-6-10-19/h13-14,16,18-19,25,27,32H,3-12,15,17H2,1-2H3,(H,31,36)(H,33,37)(H,34,35)/t25-,27+/m0/s1
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n/an/a 3.95E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of activated protein C


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50331668
PNG
(CHEMBL1289860)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NS(=O)(=O)CC\C=C\Cc2[nH]c3ccc(Cl)cc3c2CNC1=O)C1CCCCC1 |r,t:15|
Show InChI InChI=1S/C28H39ClN4O4S/c1-18(2)15-25-27(34)30-17-22-21-16-20(29)12-13-24(21)31-23(22)11-7-4-8-14-38(36,37)33-26(28(35)32-25)19-9-5-3-6-10-19/h4,7,12-13,16,18-19,25-26,31,33H,3,5-6,8-11,14-15,17H2,1-2H3,(H,30,34)(H,32,35)/b7-4+/t25-,26+/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.68E+5n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 11a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%