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PubMed code 22094028

Compile data set for download or QSAR
Found 31 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
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419356
PNG
(CHEMBL1916288)
Show SMILES C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c1ccc(cc1)C#N)-c1ccc(F)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H26FN5O3S/c1-15-21(23(31)27-16(2)24(3,4)5)22(30(28-15)19-10-8-18(25)9-11-19)29-34(32,33)20-12-6-17(14-26)7-13-20/h6-13,16,29H,1-5H3,(H,27,31)/t16-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419568
PNG
(CHEMBL1934415)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCCCC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H36N4O3S/c1-16-12-14-20(15-13-16)32(30,31)27-22-21(23(29)25-18(3)24(4,5)6)17(2)26-28(22)19-10-8-7-9-11-19/h12-15,18-19,27H,7-11H2,1-6H3,(H,25,29)/t18-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419565
PNG
(CHEMBL1934418)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H34N4O3S2/c1-15-7-9-19(10-8-15)32(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-11-13-31-14-12-18/h7-10,17-18,26H,11-14H2,1-6H3,(H,24,28)/t17-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419577
PNG
(CHEMBL1934414)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H34N4O3S/c1-15-11-13-19(14-12-15)31(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-9-7-8-10-18/h11-14,17-18,26H,7-10H2,1-6H3,(H,24,28)/t17-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419355
PNG
(CHEMBL1916282)
Show SMILES C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c1ccc(C)cc1)-c1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H30N4O3S/c1-16-12-14-20(15-13-16)32(30,31)27-22-21(23(29)25-18(3)24(4,5)6)17(2)26-28(22)19-10-8-7-9-11-19/h7-15,18,27H,1-6H3,(H,25,29)/t18-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419569
PNG
(CHEMBL1934413)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C22H32N4O3S/c1-14-10-12-18(13-11-14)30(28,29)25-20-19(21(27)23-16(3)22(4,5)6)15(2)24-26(20)17-8-7-9-17/h10-13,16-17,25H,7-9H2,1-6H3,(H,23,27)/t16-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419566
PNG
(CHEMBL1934417)
Show SMILES COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C23H36N4O4S/c1-15-9-11-19(12-10-15)32(29,30)26-21-20(22(28)24-18(4)23(5,6)7)17(3)25-27(21)16(2)13-14-31-8/h9-12,16,18,26H,13-14H2,1-8H3,(H,24,28)/t16?,18-/m0/s1
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n/an/a 316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419575
PNG
(CHEMBL1934422)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H34N4O4S/c1-15-7-9-19(10-8-15)32(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-11-13-31-14-12-18/h7-10,17-18,26H,11-14H2,1-6H3,(H,24,28)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419570
PNG
(CHEMBL1934271)
Show SMILES CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C23H36N4O3S/c1-9-18(10-2)27-21(26-31(29,30)19-13-11-15(3)12-14-19)20(16(4)25-27)22(28)24-17(5)23(6,7)8/h11-14,17-18,26H,9-10H2,1-8H3,(H,24,28)/t17-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419573
PNG
(CHEMBL1934267)
Show SMILES CC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C21H32N4O3S/c1-13(2)25-19(24-29(27,28)17-11-9-14(3)10-12-17)18(15(4)23-25)20(26)22-16(5)21(6,7)8/h9-13,16,24H,1-8H3,(H,22,26)/t16-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419563
PNG
(CHEMBL1934423)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C22H32N4O4S/c1-14-7-9-18(10-8-14)31(28,29)25-20-19(21(27)23-16(3)22(4,5)6)15(2)24-26(20)17-11-12-30-13-17/h7-10,16-17,25H,11-13H2,1-6H3,(H,23,27)/t16-,17?/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419571
PNG
(CHEMBL1934270)
Show SMILES C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C22H34N4O3S/c1-14-10-12-17(13-11-14)30(28,29)25-19-18(15(2)24-26(19)22(7,8)9)20(27)23-16(3)21(4,5)6/h10-13,16,25H,1-9H3,(H,23,27)/t16-/m0/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419567
PNG
(CHEMBL1934416)
Show SMILES COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C22H34N4O4S/c1-14-9-11-18(12-10-14)31(28,29)25-20-19(21(27)23-17(4)22(5,6)7)16(3)24-26(20)15(2)13-30-8/h9-12,15,17,25H,13H2,1-8H3,(H,23,27)/t15?,17-/m0/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419572
PNG
(CHEMBL1934269)
Show SMILES C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H27F3N4O3S/c1-12-7-9-15(10-8-12)31(29,30)26-17-16(18(28)24-14(3)19(4,5)6)13(2)25-27(17)11-20(21,22)23/h7-10,14,26H,11H2,1-6H3,(H,24,28)/t14-/m0/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419564
PNG
(CHEMBL1934421)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36F3N5O3S/c1-16-7-9-20(10-8-16)37(35,36)31-22-21(23(34)29-18(3)24(4,5)6)17(2)30-33(22)19-11-13-32(14-12-19)15-25(26,27)28/h7-10,18-19,31H,11-15H2,1-6H3,(H,29,34)/t18-/m0/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419578
PNG
(CHEMBL1934268)
Show SMILES CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C20H30N4O3S/c1-8-24-18(23-28(26,27)16-11-9-13(2)10-12-16)17(14(3)22-24)19(25)21-15(4)20(5,6)7/h9-12,15,23H,8H2,1-7H3,(H,21,25)/t15-/m0/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50419355
PNG
(CHEMBL1916282)
Show SMILES C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c1ccc(C)cc1)-c1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H30N4O3S/c1-16-12-14-20(15-13-16)32(30,31)27-22-21(23(29)25-18(3)24(4,5)6)17(2)26-28(22)19-10-8-7-9-11-19/h7-15,18,27H,1-6H3,(H,25,29)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 transporter


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419576
PNG
(CHEMBL1934419)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H34N4O5S2/c1-15-7-9-19(10-8-15)34(31,32)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-11-13-33(29,30)14-12-18/h7-10,17-18,26H,11-14H2,1-6H3,(H,24,28)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50419561
PNG
(CHEMBL1934426)
Show SMILES C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c1ccc(cc1)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C25H36N4O4S/c1-16-22(24(30)26-17(2)25(3,4)5)23(29(27-16)20-12-14-33-15-13-20)28-34(31,32)21-10-8-19(9-11-21)18-6-7-18/h8-11,17-18,20,28H,6-7,12-15H2,1-5H3,(H,26,30)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50419562
PNG
(CHEMBL1934424)
Show SMILES CO[C@H]1CC[C@H](CC1)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 |r,wU:5.8,16.17,2.1,(31.27,-8.16,;32.01,-6.81,;31.21,-5.49,;29.67,-5.52,;28.87,-4.21,;29.61,-2.86,;31.15,-2.82,;31.95,-4.13,;29.13,-1.41,;27.66,-.94,;27.66,.6,;26.41,1.51,;29.12,1.08,;29.59,2.55,;31.1,2.88,;28.56,3.69,;29.03,5.16,;27.99,6.3,;30.53,5.48,;31.57,4.34,;31,6.95,;32.01,5.9,;30.03,-.15,;31.57,-.15,;32.33,1.2,;30.99,1.97,;32.33,2.74,;33.88,1.2,;34.64,-.13,;36.18,-.13,;36.95,1.2,;38.49,1.2,;36.18,2.53,;34.64,2.52,)|
Show InChI InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19-,20+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (Human))
BDBM50419574
PNG
(CHEMBL1934266)
Show SMILES CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C20H30N4O3S/c1-7-16(8-2)21-20(25)18-15(6)22-24(13(3)4)19(18)23-28(26,27)17-11-9-14(5)10-12-17/h9-13,16,23H,7-8H2,1-6H3,(H,21,25)
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n/an/a 2.51E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisati...


Bioorg Med Chem Lett 22: 532-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.090
BindingDB Entry DOI: 10.7270/Q27P90NM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%