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PubMed code 16554154

Compile data set for download or QSAR
Found 9 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
Prothrombin


(Homo sapiens (Human))
BDBM50410910
PNG
(CHEMBL377651)
Show SMILES NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C43H65N6O11PS/c44-21-10-9-19-39(61(54,59-33-12-3-1-4-13-33)60-34-14-5-2-6-15-34)47-42(52)36-16-11-23-49(36)40(51)20-24-55-26-28-57-30-31-58-29-27-56-25-22-45-38(50)18-8-7-17-37-41-35(32-62-37)46-43(53)48-41/h1-6,12-15,35-37,39,41H,7-11,16-32,44H2,(H,45,50)(H,47,52)(H2,46,48,53)/t35-,36-,37-,39-,41-/m0/s1
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1.07E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410912
PNG
(CHEMBL379174)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C42H64N7O12PS/c43-19-10-9-17-39(62(55,60-31-11-3-1-4-12-31)61-32-13-5-2-6-14-32)48-41(53)33(29-36(44)50)46-38(52)18-21-56-23-25-58-27-28-59-26-24-57-22-20-45-37(51)16-8-7-15-35-40-34(30-63-35)47-42(54)49-40/h1-6,11-14,33-35,39-40H,7-10,15-30,43H2,(H2,44,50)(H,45,51)(H,46,52)(H,48,53)(H2,47,49,54)/t33-,34-,35-,39-,40-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of beta tryptase


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50410910
PNG
(CHEMBL377651)
Show SMILES NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C43H65N6O11PS/c44-21-10-9-19-39(61(54,59-33-12-3-1-4-13-33)60-34-14-5-2-6-15-34)47-42(52)36-16-11-23-49(36)40(51)20-24-55-26-28-57-30-31-58-29-27-56-25-22-45-38(50)18-8-7-17-37-41-35(32-62-37)46-43(53)48-41/h1-6,12-15,35-37,39,41H,7-11,16-32,44H2,(H,45,50)(H,47,52)(H2,46,48,53)/t35-,36-,37-,39-,41-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50410912
PNG
(CHEMBL379174)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C42H64N7O12PS/c43-19-10-9-17-39(62(55,60-31-11-3-1-4-12-31)61-32-13-5-2-6-14-32)48-41(53)33(29-36(44)50)46-38(52)18-21-56-23-25-58-27-28-59-26-24-57-22-20-45-37(51)16-8-7-15-35-40-34(30-63-35)47-42(54)49-40/h1-6,11-14,33-35,39-40H,7-10,15-30,43H2,(H2,44,50)(H,45,51)(H,46,52)(H,48,53)(H2,47,49,54)/t33-,34-,35-,39-,40-/m0/s1
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4.03E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410910
PNG
(CHEMBL377651)
Show SMILES NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C43H65N6O11PS/c44-21-10-9-19-39(61(54,59-33-12-3-1-4-13-33)60-34-14-5-2-6-15-34)47-42(52)36-16-11-23-49(36)40(51)20-24-55-26-28-57-30-31-58-29-27-56-25-22-45-38(50)18-8-7-17-37-41-35(32-62-37)46-43(53)48-41/h1-6,12-15,35-37,39,41H,7-11,16-32,44H2,(H,45,50)(H,47,52)(H2,46,48,53)/t35-,36-,37-,39-,41-/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of beta tryptase


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50410911
PNG
(CHEMBL377737)
Show SMILES CCOP(F)(=O)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C38H72FN4O12PS/c1-2-55-56(39,47)31-11-7-5-3-4-6-8-13-35(44)40-15-17-48-19-21-50-23-25-52-27-29-54-30-28-53-26-24-51-22-20-49-18-16-41-36(45)14-10-9-12-34-37-33(32-57-34)42-38(46)43-37/h33-34,37H,2-32H2,1H3,(H,40,44)(H,41,45)(H2,42,43,46)/t33-,34-,37-,56?/m0/s1
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7.90E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410911
PNG
(CHEMBL377737)
Show SMILES CCOP(F)(=O)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C38H72FN4O12PS/c1-2-55-56(39,47)31-11-7-5-3-4-6-8-13-35(44)40-15-17-48-19-21-50-23-25-52-27-29-54-30-28-53-26-24-51-22-20-49-18-16-41-36(45)14-10-9-12-34-37-33(32-57-34)42-38(46)43-37/h33-34,37H,2-32H2,1H3,(H,40,44)(H,41,45)(H2,42,43,46)/t33-,34-,37-,56?/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of beta tryptase


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50410912
PNG
(CHEMBL379174)
Show SMILES NCCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C42H64N7O12PS/c43-19-10-9-17-39(62(55,60-31-11-3-1-4-12-31)61-32-13-5-2-6-14-32)48-41(53)33(29-36(44)50)46-38(52)18-21-56-23-25-58-27-28-59-26-24-57-22-20-45-37(51)16-8-7-15-35-40-34(30-63-35)47-42(54)49-40/h1-6,11-14,33-35,39-40H,7-10,15-30,43H2,(H2,44,50)(H,45,51)(H,46,52)(H,48,53)(H2,47,49,54)/t33-,34-,35-,39-,40-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50410911
PNG
(CHEMBL377737)
Show SMILES CCOP(F)(=O)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C38H72FN4O12PS/c1-2-55-56(39,47)31-11-7-5-3-4-6-8-13-35(44)40-15-17-48-19-21-50-23-25-52-27-29-54-30-28-53-26-24-51-22-20-49-18-16-41-36(45)14-10-9-12-34-37-33(32-57-34)42-38(46)43-37/h33-34,37H,2-32H2,1H3,(H,40,44)(H,41,45)(H2,42,43,46)/t33-,34-,37-,56?/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 16: 2882-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.012
BindingDB Entry DOI: 10.7270/Q2H41SN2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%