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PubMed code 22047802

Compile data set for download or QSAR
Found 8 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 X


(Homo sapiens (Human))
BDBM50359552
PNG
(CHEMBL1927307)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(C)=O |r,t:36|
Show InChI InChI=1S/C38H51N7O7/c1-4-23(2)35-37(51)42-28(18-25-10-13-30(47)14-11-25)12-15-33(48)40-22-31(41-24(3)46)38(52)45-16-6-9-32(45)36(50)43-29(20-34(49)44-35)19-26-7-5-8-27(17-26)21-39/h5,7-8,10-15,17,23,28-29,31-32,35,47H,4,6,9,16,18-22,39H2,1-3H3,(H,40,48)(H,41,46)(H,42,51)(H,43,50)(H,44,49)/b15-12+/t23-,28+,29-,31-,32-,35+/m0/s1
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UniChem
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PubMed
3.10E+5n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50359553
PNG
(CHEMBL1927450)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CCCCCN |r,t:36|
Show InChI InChI=1S/C42H60N8O7/c1-3-27(2)39-41(56)46-31(22-28-13-16-33(51)17-14-28)15-18-36(52)45-26-34(48-37(53)12-5-4-6-19-43)42(57)50-20-8-11-35(50)40(55)47-32(24-38(54)49-39)23-29-9-7-10-30(21-29)25-44/h7,9-10,13-18,21,27,31-32,34-35,39,51H,3-6,8,11-12,19-20,22-26,43-44H2,1-2H3,(H,45,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/b18-15+/t27-,31+,32-,34-,35-,39+/m0/s1
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3.30E+5n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50359553
PNG
(CHEMBL1927450)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CCCCCN |r,t:36|
Show InChI InChI=1S/C42H60N8O7/c1-3-27(2)39-41(56)46-31(22-28-13-16-33(51)17-14-28)15-18-36(52)45-26-34(48-37(53)12-5-4-6-19-43)42(57)50-20-8-11-35(50)40(55)47-32(24-38(54)49-39)23-29-9-7-10-30(21-29)25-44/h7,9-10,13-18,21,27,31-32,34-35,39,51H,3-6,8,11-12,19-20,22-26,43-44H2,1-2H3,(H,45,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/b18-15+/t27-,31+,32-,34-,35-,39+/m0/s1
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3.60E+5n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50359552
PNG
(CHEMBL1927307)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(C)=O |r,t:36|
Show InChI InChI=1S/C38H51N7O7/c1-4-23(2)35-37(51)42-28(18-25-10-13-30(47)14-11-25)12-15-33(48)40-22-31(41-24(3)46)38(52)45-16-6-9-32(45)36(50)43-29(20-34(49)44-35)19-26-7-5-8-27(17-26)21-39/h5,7-8,10-15,17,23,28-29,31-32,35,47H,4,6,9,16,18-22,39H2,1-3H3,(H,40,48)(H,41,46)(H,42,51)(H,43,50)(H,44,49)/b15-12+/t23-,28+,29-,31-,32-,35+/m0/s1
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6.80E+5n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50359553
PNG
(CHEMBL1927450)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CCCCCN |r,t:36|
Show InChI InChI=1S/C42H60N8O7/c1-3-27(2)39-41(56)46-31(22-28-13-16-33(51)17-14-28)15-18-36(52)45-26-34(48-37(53)12-5-4-6-19-43)42(57)50-20-8-11-35(50)40(55)47-32(24-38(54)49-39)23-29-9-7-10-30(21-29)25-44/h7,9-10,13-18,21,27,31-32,34-35,39,51H,3-6,8,11-12,19-20,22-26,43-44H2,1-2H3,(H,45,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/b18-15+/t27-,31+,32-,34-,35-,39+/m0/s1
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1.30E+6n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of tissue kallikrein


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50359552
PNG
(CHEMBL1927307)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(C)=O |r,t:36|
Show InChI InChI=1S/C38H51N7O7/c1-4-23(2)35-37(51)42-28(18-25-10-13-30(47)14-11-25)12-15-33(48)40-22-31(41-24(3)46)38(52)45-16-6-9-32(45)36(50)43-29(20-34(49)44-35)19-26-7-5-8-27(17-26)21-39/h5,7-8,10-15,17,23,28-29,31-32,35,47H,4,6,9,16,18-22,39H2,1-3H3,(H,40,48)(H,41,46)(H,42,51)(H,43,50)(H,44,49)/b15-12+/t23-,28+,29-,31-,32-,35+/m0/s1
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1.80E+6n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of tissue kallikrein


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50359553
PNG
(CHEMBL1927450)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CCCCCN |r,t:36|
Show InChI InChI=1S/C42H60N8O7/c1-3-27(2)39-41(56)46-31(22-28-13-16-33(51)17-14-28)15-18-36(52)45-26-34(48-37(53)12-5-4-6-19-43)42(57)50-20-8-11-35(50)40(55)47-32(24-38(54)49-39)23-29-9-7-10-30(21-29)25-44/h7,9-10,13-18,21,27,31-32,34-35,39,51H,3-6,8,11-12,19-20,22-26,43-44H2,1-2H3,(H,45,52)(H,46,56)(H,47,55)(H,48,53)(H,49,54)/b18-15+/t27-,31+,32-,34-,35-,39+/m0/s1
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2.00E+6n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50359552
PNG
(CHEMBL1927307)
Show SMILES CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC1=O)NC(C)=O |r,t:36|
Show InChI InChI=1S/C38H51N7O7/c1-4-23(2)35-37(51)42-28(18-25-10-13-30(47)14-11-25)12-15-33(48)40-22-31(41-24(3)46)38(52)45-16-6-9-32(45)36(50)43-29(20-34(49)44-35)19-26-7-5-8-27(17-26)21-39/h5,7-8,10-15,17,23,28-29,31-32,35,47H,4,6,9,16,18-22,39H2,1-3H3,(H,40,48)(H,41,46)(H,42,51)(H,43,50)(H,44,49)/b15-12+/t23-,28+,29-,31-,32-,35+/m0/s1
PDB

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UniChem
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3.30E+6n/an/an/an/an/an/an/an/a



Universit£t Bielefeld

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein


Bioorg Med Chem 19: 7236-43 (2011)


Article DOI: 10.1016/j.bmc.2011.09.050
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%