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Compile Data Set for Download or QSAR

Found 456 hits with Last Name = 'minidis' and Initial = 'a'   
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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17.9n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]AZD9272 from human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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28n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50395923
PNG
(CHEMBL2164550)
Show SMILES Fc1ccc(nc1)-c1noc(n1)-c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H
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n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellu...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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n/an/a 3.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellu...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395923
PNG
(CHEMBL2164550)
Show SMILES Fc1ccc(nc1)-c1noc(n1)-c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H
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n/an/a 7.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50390485
PNG
(CHEMBL2071601)
Show SMILES CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H16ClF3N2O4/c1-10(2)16(17(26)11-3-6-13(7-4-11)25(28)29)24-18(27)14-9-12(20)5-8-15(14)19(21,22)23/h3-10,16H,1-2H3,(H,24,27)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay


Bioorg Med Chem Lett 22: 5485-92 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.032
BindingDB Entry DOI: 10.7270/Q2RR20B8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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n/an/a 13.4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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n/an/a 14.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]AZD9272 from mGluR5 in Sprague-Dawley rat striatum by autoradiographic analysis


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005021
PNG
(CHEMBL2408786 | US9650336, Example 3)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(38.35,-13.03,;37.58,-11.69,;36.04,-11.69,;35.28,-10.36,;33.75,-10.35,;32.98,-11.67,;32.08,-12.94,;30.6,-12.47,;29.26,-13.23,;27.93,-12.46,;27.93,-10.92,;29.26,-10.15,;30.6,-10.91,;32.07,-10.43,;33.56,-10.02,;33.63,-8.48,;34.92,-7.64,;32.19,-7.94,;31.78,-6.46,;31.23,-9.14,;26.6,-10.15,;25.28,-10.92,;23.94,-10.16,;23.94,-8.61,;25.27,-7.84,;26.61,-8.61,;25.27,-6.3,;25.26,-4.75,;25.25,-3.21,;33.74,-13,;35.27,-13.01,)|
Show InChI InChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)/t21-,25-,26?
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n/an/a 18n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US9650336 (2017)


BindingDB Entry DOI: 10.7270/Q23X88QM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395942
PNG
(CHEMBL2164545)
Show SMILES Fc1cc(cc(c1)-c1nc(co1)-c1ccccn1)C#N
Show InChI InChI=1S/C15H8FN3O/c16-12-6-10(8-17)5-11(7-12)15-19-14(9-20-15)13-3-1-2-4-18-13/h1-7,9H
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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n/an/a 22n/an/an/an/an/an/a



NPS-Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR


Bioorg Med Chem Lett 16: 2467-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.100
BindingDB Entry DOI: 10.7270/Q22Z1544
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181966
PNG
(US9145380, 169)
Show SMILES COc1ncc(cc1Cl)-c1cccc(c1)S(=O)(=O)Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C18H16ClN3O5S2/c1-27-18-15(19)10-13(11-21-18)12-5-4-6-14(9-12)29(25,26)22-16-7-2-3-8-17(16)28(20,23)24/h2-11,22H,1H3,(H2,20,23,24)
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n/an/a 22n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005022
PNG
(CHEMBL2408787 | US9650336, Example 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wD:5.5,2.1,c:20,t:16,(18.99,-9.87,;18.23,-8.53,;16.69,-8.52,;15.92,-7.19,;14.39,-7.18,;13.63,-8.51,;12.73,-9.78,;11.24,-9.3,;9.91,-10.07,;8.57,-9.3,;8.58,-7.75,;9.9,-6.98,;11.24,-7.75,;12.72,-7.26,;14.2,-6.86,;14.27,-5.32,;15.56,-4.47,;12.83,-4.77,;12.42,-3.29,;11.87,-5.98,;7.25,-6.98,;7.25,-5.44,;5.92,-4.67,;4.58,-5.44,;4.59,-6.99,;5.92,-7.75,;14.39,-9.84,;15.91,-9.84,)|
Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21-,22?
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n/an/a 22n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US9650336 (2017)


BindingDB Entry DOI: 10.7270/Q23X88QM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395941
PNG
(CHEMBL2164546)
Show SMILES Fc1cc(cc(c1)-c1noc(n1)-c1ccccn1)C#N
Show InChI InChI=1S/C14H7FN4O/c15-11-6-9(8-16)5-10(7-11)13-18-14(20-19-13)12-3-1-2-4-17-12/h1-7H
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50395937
PNG
(CHEMBL2164538)
Show SMILES Cc1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C9H8N2S/c1-7-11-9(6-12-7)8-3-2-4-10-5-8/h2-6H,1H3
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]AZD9272 from mGluR5 in Sprague-Dawley rat striatum by autoradiographic analysis


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391489
PNG
(CHEMBL2147212)
Show SMILES FC(F)Oc1cnc(cn1)-c1ccccc1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C22H19F5N4O3/c23-21(24)34-19-13-29-17(12-31-19)16-4-2-1-3-14(16)7-9-28-20(32)15-5-6-18(30-11-15)33-10-8-22(25,26)27/h1-6,11-13,21H,7-10H2,(H,28,32)
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391491
PNG
(CHEMBL2147211)
Show SMILES COc1cnc(cn1)-c1ccccc1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C22H21F3N4O3/c1-31-20-14-27-18(13-29-20)17-5-3-2-4-15(17)8-10-26-21(30)16-6-7-19(28-12-16)32-11-9-22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391513
PNG
(CHEMBL2147306)
Show SMILES COc1ncc(cn1)-c1c(C)ccc(F)c1CCNC(=O)c1ccc(OCC(F)(F)F)nc1
Show InChI InChI=1S/C22H20F4N4O3/c1-13-3-5-17(23)16(19(13)15-10-29-21(32-2)30-11-15)7-8-27-20(31)14-4-6-18(28-9-14)33-12-22(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,31)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395943
PNG
(CHEMBL2164544)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccccn1)C#N
Show InChI InChI=1S/C14H7FN4O/c15-11-6-9(8-16)5-10(7-11)14-18-13(19-20-14)12-3-1-2-4-17-12/h1-7H
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AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395923
PNG
(CHEMBL2164550)
Show SMILES Fc1ccc(nc1)-c1noc(n1)-c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H
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AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of glutamate-stimulated ...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM182037
PNG
(US9145380, 240)
Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(nc1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H18F3N3O4S2/c23-22(24,25)18-9-5-16(6-10-18)7-11-19-12-8-17(15-27-19)13-14-33(29,30)28-20-3-1-2-4-21(20)34(26,31)32/h1-6,8-10,12,15,28H,13-14H2,(H2,26,31,32)
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n/an/a 31n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391483
PNG
(CHEMBL2147223)
Show SMILES COc1ncc(cn1)-c1cccc(Cl)c1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C22H20ClF3N4O3/c1-32-21-29-12-15(13-30-21)16-3-2-4-18(23)17(16)7-9-27-20(31)14-5-6-19(28-11-14)33-10-8-22(24,25)26/h2-6,11-13H,7-10H2,1H3,(H,27,31)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391502
PNG
(CHEMBL2147305)
Show SMILES COc1ncc(cn1)-c1c(C)ccc(F)c1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C23H22F4N4O3/c1-14-3-5-18(24)17(20(14)16-12-30-22(33-2)31-13-16)7-9-28-21(32)15-4-6-19(29-11-15)34-10-8-23(25,26)27/h3-6,11-13H,7-10H2,1-2H3,(H,28,32)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391496
PNG
(CHEMBL2147221)
Show SMILES COc1ncc(cn1)-c1cccc(C)c1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C23H23F3N4O3/c1-15-4-3-5-19(17-13-29-22(32-2)30-14-17)18(15)8-10-27-21(31)16-6-7-20(28-12-16)33-11-9-23(24,25)26/h3-7,12-14H,8-11H2,1-2H3,(H,27,31)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181846
PNG
(US9145380, 49)
Show SMILES COc1cc(Cl)ccc1\C=C\S(=O)(=O)Nc1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C15H15ClN2O5S2/c1-23-14-10-12(16)7-6-11(14)8-9-24(19,20)18-13-4-2-3-5-15(13)25(17,21)22/h2-10,18H,1H3,(H2,17,21,22)/b9-8+
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n/an/a 36n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307707
PNG
(4''-fluoro-6'-(3-fluoropropoxy)-4-[(2H3)methyloxy]...)
Show SMILES COC1CC[C@]2(Cc3ccc(OCCCF)cc3C22C=C(F)C(N)=N2)CC1 |r,wD:5.5,c:25,t:21,(7.88,-2.47,;7.11,-1.14,;5.57,-1.14,;4.8,-2.47,;3.26,-2.47,;2.49,-1.14,;1.59,-2.39,;.12,-1.91,;-1.21,-2.68,;-2.55,-1.91,;-2.55,-.37,;-3.88,.4,;-5.21,-.37,;-6.55,.4,;-7.88,-.37,;-9.21,.4,;-1.21,.4,;.12,-.37,;1.59,.1,;2.83,1.01,;2.36,2.47,;3.13,3.81,;.82,2.47,;.05,3.81,;.34,1.01,;3.26,.19,;4.8,.19,)|
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n/an/a 37n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US9650336 (2017)


BindingDB Entry DOI: 10.7270/Q23X88QM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391501
PNG
(CHEMBL2147307)
Show SMILES COc1cnc(cn1)-c1c(C)ccc(F)c1CCNC(=O)c1ccc(COCC(F)(F)F)nc1
Show InChI InChI=1S/C23H22F4N4O3/c1-14-3-6-18(24)17(21(14)19-10-31-20(33-2)11-30-19)7-8-28-22(32)15-4-5-16(29-9-15)12-34-13-23(25,26)27/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,28,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181802
PNG
(US9145380, 5)
Show SMILES NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C22H17FN2O5S2/c23-18-9-10-22(32(24,28)29)19(14-18)25-31(26,27)12-11-15-5-7-16(8-6-15)21-13-17-3-1-2-4-20(17)30-21/h1-14,25H,(H2,24,28,29)/b12-11+
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n/an/a 40n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391492
PNG
(CHEMBL2147213)
Show SMILES FC(F)(F)CCOc1ccc(cn1)C(=O)NCCc1ccccc1-c1cccnc1
Show InChI InChI=1S/C22H20F3N3O2/c23-22(24,25)10-13-30-20-8-7-18(15-28-20)21(29)27-12-9-16-4-1-2-6-19(16)17-5-3-11-26-14-17/h1-8,11,14-15H,9-10,12-13H2,(H,27,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM182009
PNG
(US9145380, 212)
Show SMILES NS(=O)(=O)c1cc(CO)ccc1NS(=O)(=O)CCc1ccc(cc1)C#CC1CCCC1
Show InChI InChI=1S/C22H26N2O5S2/c23-31(28,29)22-15-20(16-25)11-12-21(22)24-30(26,27)14-13-19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h7-12,15,17,24-25H,1-4,13-14,16H2,(H2,23,28,29)
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n/an/a 41n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50151909
PNG
(3-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-benzonitr...)
Show SMILES N#Cc1cccc(c1)-c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C14H8N4O/c15-9-10-4-3-5-11(8-10)14-17-13(18-19-14)12-6-1-2-7-16-12/h1-8H
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n/an/a 43n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181815
PNG
(US9145380, 18)
Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C18H16N2O5S2/c19-27(23,24)18-6-2-1-4-16(18)20-26(21,22)13-11-14-7-9-15(10-8-14)17-5-3-12-25-17/h1-13,20H,(H2,19,23,24)/b13-11+
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n/an/a 44n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391500
PNG
(CHEMBL2147308)
Show SMILES COc1cnc(cn1)-c1c(F)ccc(F)c1CCNC(=O)c1ccc(COCC(F)(F)F)nc1
Show InChI InChI=1S/C22H19F5N4O3/c1-33-19-10-30-18(9-31-19)20-15(16(23)4-5-17(20)24)6-7-28-21(32)13-2-3-14(29-8-13)11-34-12-22(25,26)27/h2-5,8-10H,6-7,11-12H2,1H3,(H,28,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395922
PNG
(CHEMBL2164552)
Show SMILES Fc1cc(cc(c1)-c1nc(no1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of glutamate-stimulated ...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM182005
PNG
(US9145380, 208)
Show SMILES CC(C)(C)C#Cc1ccc(\C=C\S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C20H22N2O4S2/c1-20(2,3)14-12-16-8-10-17(11-9-16)13-15-27(23,24)22-18-6-4-5-7-19(18)28(21,25)26/h4-11,13,15,22H,1-3H3,(H2,21,25,26)/b15-13+
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n/an/a 55n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181833
PNG
(US9145380, 36)
Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C18H15FN2O5S2/c19-15-3-1-4-16(18(15)28(20,24)25)21-27(22,23)12-10-13-6-8-14(9-7-13)17-5-2-11-26-17/h1-12,21H,(H2,20,24,25)/b12-10+
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n/an/a 57n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50395940
PNG
(CHEMBL2164547)
Show SMILES Fc1cc(cc(c1)-c1ccc(o1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H9FN2O/c17-13-8-11(10-18)7-12(9-13)15-4-5-16(20-15)14-3-1-2-6-19-14/h1-9H
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AstraZeneca

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracel...


Bioorg Med Chem Lett 22: 6974-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.100
BindingDB Entry DOI: 10.7270/Q2BP03WH
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391493
PNG
(CHEMBL2147214)
Show SMILES Cc1ncc(cn1)-c1ccccc1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C22H21F3N4O2/c1-15-27-13-18(14-28-15)19-5-3-2-4-16(19)8-10-26-21(30)17-6-7-20(29-12-17)31-11-9-22(23,24)25/h2-7,12-14H,8-11H2,1H3,(H,26,30)
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n/an/a 63n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50391490
PNG
(CHEMBL2147222)
Show SMILES COc1ncc(cn1)-c1cccc(F)c1CCNC(=O)c1ccc(OCCC(F)(F)F)nc1
Show InChI InChI=1S/C22H20F4N4O3/c1-32-21-29-12-15(13-30-21)16-3-2-4-18(23)17(16)7-9-27-20(31)14-5-6-19(28-11-14)33-10-8-22(24,25)26/h2-6,11-13H,7-10H2,1H3,(H,27,31)
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n/an/a 63n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay


Bioorg Med Chem Lett 22: 6108-15 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.031
BindingDB Entry DOI: 10.7270/Q2B8596S
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307702
PNG
(US9650336, Example 5)
Show SMILES CO[C@H]1CC[C@]2(CC1)Oc1ccc(cc1C21C=C(F)C(N)=N1)-c1cc(F)cc(c1)C#N |r,wD:5.8,2.1,c:23,t:19,(7.88,-4.03,;7.11,-2.69,;5.57,-2.69,;4.8,-1.36,;3.26,-1.36,;2.49,-2.69,;3.26,-4.03,;4.8,-4.03,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.15,;.12,-1.93,;1.59,-1.45,;3.05,-.97,;3.05,.57,;4.38,1.34,;1.59,1.04,;.82,2.38,;.68,-.2,;-3.88,-1.15,;-5.21,-1.93,;-6.55,-1.15,;-7.88,-1.93,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,)|
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n/an/a 71n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US9650336 (2017)


BindingDB Entry DOI: 10.7270/Q23X88QM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181803
PNG
(US9145380, 6)
Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C22H17FN2O5S2/c23-18-5-3-6-19(22(18)32(24,28)29)25-31(26,27)13-12-15-8-10-16(11-9-15)21-14-17-4-1-2-7-20(17)30-21/h1-14,25H,(H2,24,28,29)/b13-12+
PDB

UniProtKB/SwissProt

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n/an/a 74n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181903
PNG
(US9145380, 106)
Show SMILES NS(=O)(=O)c1ccccc1NS(=O)(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C14H13BrN2O4S2/c15-12-7-5-11(6-8-12)9-10-22(18,19)17-13-3-1-2-4-14(13)23(16,20)21/h1-10,17H,(H2,16,20,21)/b10-9+
PDB

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n/an/a 74n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM182008
PNG
(US9145380, 211)
Show SMILES CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccc(CO)cc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C21H26N2O5S2/c1-21(2,3)12-10-16-4-6-17(7-5-16)11-13-29(25,26)23-19-9-8-18(15-24)14-20(19)30(22,27)28/h4-9,14,23-24H,11,13,15H2,1-3H3,(H2,22,27,28)
PDB

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n/an/a 75n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181822
PNG
(US9145380, 25)
Show SMILES NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)\C=C\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2FN2O4S2/c15-10-5-4-9(8-11(10)16)6-7-24(20,21)19-13-3-1-2-12(17)14(13)25(18,22)23/h1-8,19H,(H2,18,22,23)/b7-6+
PDB

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n/an/a 77n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181801
PNG
(US9145380, 4)
Show SMILES NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C22H17FN2O5S2/c23-18-9-10-19(22(14-18)32(24,28)29)25-31(26,27)12-11-15-5-7-16(8-6-15)21-13-17-3-1-2-4-20(17)30-21/h1-14,25H,(H2,24,28,29)/b12-11+
PDB

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n/an/a 79n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50182823
PNG
(4-(3,4-dichlorophenylthio)-2-(5-fluoropyridin-2-yl...)
Show SMILES Fc1ccc(nc1)-c1nccc(Sc2ccc(Cl)c(Cl)c2)n1
Show InChI InChI=1S/C15H8Cl2FN3S/c16-11-3-2-10(7-12(11)17)22-14-5-6-19-15(21-14)13-4-1-9(18)8-20-13/h1-8H
PDB
MMDB

KEGG

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n/an/a 80n/an/an/an/an/an/a



NPS-Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR


Bioorg Med Chem Lett 16: 2467-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.100
BindingDB Entry DOI: 10.7270/Q22Z1544
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181980
PNG
(US9145380, 183)
Show SMILES CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
Show InChI InChI=1S/C20H24N2O4S2/c1-20(2,3)14-12-16-8-10-17(11-9-16)13-15-27(23,24)22-18-6-4-5-7-19(18)28(21,25)26/h4-11,22H,13,15H2,1-3H3,(H2,21,25,26)
PDB

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n/an/a 81n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181849
PNG
(US9145380, 52)
Show SMILES NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)\C=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17FN2O4S2/c21-18-10-11-19(20(14-18)29(22,26)27)23-28(24,25)13-12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14,23H,(H2,22,26,27)/b13-12+
PDB

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Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50182811
PNG
(4-(3,4-dichlorophenylthio)-2-(pyridin-2-yl)pyrimid...)
Show SMILES Clc1ccc(Sc2ccnc(n2)-c2ccccn2)cc1Cl
Show InChI InChI=1S/C15H9Cl2N3S/c16-11-5-4-10(9-12(11)17)21-14-6-8-19-15(20-14)13-3-1-2-7-18-13/h1-9H
PDB
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NPS-Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR


Bioorg Med Chem Lett 16: 2467-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.100
BindingDB Entry DOI: 10.7270/Q22Z1544
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM181889
PNG
(US9145380, 92)
Show SMILES NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C18H15FN2O4S2/c19-16-7-8-18(27(20,24)25)17(12-16)21-26(22,23)10-9-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,21H,(H2,20,24,25)/b10-9+
PDB

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n/an/a 91n/an/an/an/a6.8n/a



Astrazeneca AB

US Patent


Assay Description
A solution of test compound was added to a diluted microsome preparation containing human mPGES-1 and pre-incubated for 15 minutes in potassium phosp...


US Patent US9145380 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PXM
More data for this
Ligand-Target Pair
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