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PubMed code 20888225

Compile data set for download or QSAR
Found 17 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
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50261110
PNG
(CHEMBL493982 | Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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PubMed
8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329617
PNG
(CHEMBL1270636 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccc2OC)C1
Show InChI InChI=1S/C30H36N2O5/c1-4-36-30(34)32-22-12-13-23-20(15-22)16-26-28(18(2)37-29(26)33)25(23)14-11-21-10-9-19(17-31-21)24-7-5-6-8-27(24)35-3/h5-11,14,17-18,20,22-23,25-26,28H,4,12-13,15-16H2,1-3H3,(H,32,34)/t18-,20+,22-,23-,25+,26-,28+/m1/s1
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329616
PNG
(CHEMBL1270537 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccc2C#N)C1
Show InChI InChI=1S/C30H33N3O4/c1-3-36-30(35)33-23-11-12-25-21(14-23)15-27-28(18(2)37-29(27)34)26(25)13-10-22-9-8-20(17-32-22)24-7-5-4-6-19(24)16-31/h4-10,13,17-18,21,23,25-28H,3,11-12,14-15H2,1-2H3,(H,33,35)/t18-,21+,23-,25-,26+,27-,28+/m1/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
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19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329621
PNG
(CHEMBL1271045 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-1-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cc(C)ccn2)C1
Show InChI InChI=1S/C29H35N3O4/c1-4-35-29(34)32-22-8-9-23-20(14-22)15-25-27(18(3)36-28(25)33)24(23)10-7-21-6-5-19(16-31-21)26-13-17(2)11-12-30-26/h5-7,10-13,16,18,20,22-25,27H,4,8-9,14-15H2,1-3H3,(H,32,34)/t18-,20+,22-,23-,24+,25-,27+/m1/s1
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42n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329624
PNG
(CHEMBL1271353 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccc(OC)cn2)C1
Show InChI InChI=1S/C29H35N3O5/c1-4-36-29(34)32-21-8-10-23-19(13-21)14-25-27(17(2)37-28(25)33)24(23)11-7-20-6-5-18(15-30-20)26-12-9-22(35-3)16-31-26/h5-7,9,11-12,15-17,19,21,23-25,27H,4,8,10,13-14H2,1-3H3,(H,32,34)/t17-,19+,21-,23-,24+,25-,27+/m1/s1
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49n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329625
PNG
(CHEMBL1271461 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccoc2)C1
Show InChI InChI=1S/C27H32N2O5/c1-3-33-27(31)29-21-7-8-22-19(12-21)13-24-25(16(2)34-26(24)30)23(22)9-6-20-5-4-17(14-28-20)18-10-11-32-15-18/h4-6,9-11,14-16,19,21-25H,3,7-8,12-13H2,1-2H3,(H,29,31)/t16-,19+,21-,22-,23+,24-,25+/m1/s1
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61n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329626
PNG
(CHEMBL1269815 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-1-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2nccs2)C1
Show InChI InChI=1S/C26H31N3O4S/c1-3-32-26(31)29-19-7-8-20-17(12-19)13-22-23(15(2)33-25(22)30)21(20)9-6-18-5-4-16(14-28-18)24-27-10-11-34-24/h4-6,9-11,14-15,17,19-23H,3,7-8,12-13H2,1-2H3,(H,29,31)/t15-,17+,19-,20-,21+,22-,23+/m1/s1
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329622
PNG
(CHEMBL1271149 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-1-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccc(C)cn2)C1
Show InChI InChI=1S/C29H35N3O4/c1-4-35-29(34)32-22-9-10-23-20(13-22)14-25-27(18(3)36-28(25)33)24(23)11-8-21-7-6-19(16-30-21)26-12-5-17(2)15-31-26/h5-8,11-12,15-16,18,20,22-25,27H,4,9-10,13-14H2,1-3H3,(H,32,34)/t18-,20+,22-,23-,24+,25-,27+/m1/s1
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144n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329619
PNG
(CHEMBL1270840 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccnc2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-22-9-10-23-20(13-22)14-25-26(17(2)35-27(25)32)24(23)11-8-21-7-6-19(16-30-21)18-5-4-12-29-15-18/h4-8,11-12,15-17,20,22-26H,3,9-10,13-14H2,1-2H3,(H,31,33)/t17-,20+,22-,23-,24+,25-,26+/m1/s1
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240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329620
PNG
(CHEMBL1270942 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccncc2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-22-7-8-23-20(14-22)15-25-26(17(2)35-27(25)32)24(23)9-6-21-5-4-19(16-30-21)18-10-12-29-13-11-18/h4-6,9-13,16-17,20,22-26H,3,7-8,14-15H2,1-2H3,(H,31,33)/t17-,20+,22-,23-,24+,25-,26+/m1/s1
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329623
PNG
(CHEMBL1271252 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-1-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cncnc2)C1
Show InChI InChI=1S/C27H32N4O4/c1-3-34-27(33)31-21-7-8-22-18(10-21)11-24-25(16(2)35-26(24)32)23(22)9-6-20-5-4-17(14-30-20)19-12-28-15-29-13-19/h4-6,9,12-16,18,21-25H,3,7-8,10-11H2,1-2H3,(H,31,33)/t16-,18+,21-,22-,23+,24-,25+/m1/s1
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337n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1 (PAR1)


(Homo sapiens (Human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PAR1-mediated aggregation of TRAP-stimulated human platelet


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
PDB
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UniProtKB/SwissProt

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%