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Patent code US10000475

Compile Data Set for Download or QSAR
Found 14 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
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177783
PNG
(US10000475, Compound 12 | US9120786, 12)
Show SMILES NC(=O)c1nc(NCCO)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N6O3/c19-18(20,21)11-3-6-13(24-9-11)30-12-4-1-10(2-5-12)15-25-16(14(22)29)27-17(26-15)23-7-8-28/h1-6,9,28H,7-8H2,(H2,22,29)(H,23,25,26,27)
PDB

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n/an/a 243n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177773
PNG
(US10000475, Compound 2 | US9120786, 2)
Show SMILES NC(=O)c1nc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1/C21H17F3N6O4/c22-21(23,24)34-14-7-5-13(6-8-14)33-12-3-1-11(2-4-12)17-28-18(16(25)31)30-20(29-17)27-15-9-10-26-19(15)32/h1-8,15H,9-10H2,(H2,25,31)(H,26,32)(H,27,28,29,30)/t15-/s2
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n/an/a 326n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177781
PNG
(US10000475, Compound 10 | US9120786, 10)
Show SMILES NC(=O)c1nc(nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)N1CCOCC1
Show InChI InChI=1S/C20H17F3N6O3/c21-20(22,23)13-3-6-15(25-11-13)32-14-4-1-12(2-5-14)17-26-18(16(24)30)28-19(27-17)29-7-9-31-10-8-29/h1-6,11H,7-10H2,(H2,24,30)
PDB

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n/an/a 353n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177780
PNG
(US10000475, Compound 9 | US9120786, 9)
Show SMILES NC(=O)c1nc(nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N1CCOCC1
Show InChI InChI=1S/C21H18F3N5O4/c22-21(23,24)33-16-7-5-15(6-8-16)32-14-3-1-13(2-4-14)18-26-19(17(25)30)28-20(27-18)29-9-11-31-12-10-29/h1-8H,9-12H2,(H2,25,30)
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n/an/a 596n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177776
PNG
(US10000475, Compound 5 | US9120786, 5)
Show SMILES CCN(C(C)C)c1nc(nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1S/C21H21F3N6O2/c1-4-30(12(2)3)20-28-18(27-19(29-20)17(25)31)13-5-8-15(9-6-13)32-16-10-7-14(11-26-16)21(22,23)24/h5-12H,4H2,1-3H3,(H2,25,31)
PDB

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n/an/a 645n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177777
PNG
(US10000475, Compound 6 | US9120786, 6)
Show SMILES NC(=O)c1nc(N[C@H]2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1/C20H16F3N7O3/c21-20(22,23)11-3-6-14(26-9-11)33-12-4-1-10(2-5-12)16-28-17(15(24)31)30-19(29-16)27-13-7-8-25-18(13)32/h1-6,9,13H,7-8H2,(H2,24,31)(H,25,32)(H,27,28,29,30)/t13-/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177772
PNG
(US10000475, Compound 1 | US9120786, 1)
Show SMILES FC(F)(F)Oc1ccc(Oc2ccc(cc2)-c2nc(N[C@H]3CCNC3=O)nc(n2)C#N)cc1
Show InChI InChI=1/C21H15F3N6O3/c22-21(23,24)33-15-7-5-14(6-8-15)32-13-3-1-12(2-4-13)18-28-17(11-25)29-20(30-18)27-16-9-10-26-19(16)31/h1-8,16H,9-10H2,(H,26,31)(H,27,28,29,30)/t16-/s2
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n/an/a 2.25E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177779
PNG
(US10000475, Compound 8 | US9120786, 8)
Show SMILES FC(F)(F)c1ccc(Oc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)C#N)nc1
Show InChI InChI=1S/C20H15F3N6O2/c21-20(22,23)14-3-6-17(25-12-14)31-15-4-1-13(2-5-15)18-26-16(11-24)27-19(28-18)29-7-9-30-10-8-29/h1-6,12H,7-10H2
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n/an/a 8.09E+3n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177778
PNG
(US10000475, Compound 7 | US9120786, 7)
Show SMILES FC(F)(F)Oc1ccc(Oc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C21H16F3N5O3/c22-21(23,24)32-17-7-5-16(6-8-17)31-15-3-1-14(2-4-15)19-26-18(13-25)27-20(28-19)29-9-11-30-12-10-29/h1-8H,9-12H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177775
PNG
(US10000475, Compound 4 | US9120786, 4)
Show SMILES CCN(C(C)C)c1nc(nc(n1)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(N)=O
Show InChI InChI=1S/C22H22F3N5O3/c1-4-30(13(2)3)21-28-19(27-20(29-21)18(26)31)14-5-7-15(8-6-14)32-16-9-11-17(12-10-16)33-22(23,24)25/h5-13H,4H2,1-3H3,(H2,26,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177774
PNG
(US10000475, Compound 3 | US9120786, 3)
Show SMILES FC(F)(F)c1ccc(Oc2ccc(cc2)-c2nc(N[C@H]3CCNC3=O)nc(n2)C#N)nc1
Show InChI InChI=1/C20H14F3N7O2/c21-20(22,23)12-3-6-16(26-10-12)32-13-4-1-11(2-5-13)17-28-15(9-24)29-19(30-17)27-14-7-8-25-18(14)31/h1-6,10,14H,7-8H2,(H,25,31)(H,27,28,29,30)/t14-/s2
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177782
PNG
(US10000475, Compound 11 | US9120786, 11)
Show SMILES NC(=O)c1nc(N)nc(n1)N1CC(C1)Oc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C13H12F3N7O2/c14-13(15,16)6-1-2-8(19-3-6)25-7-4-23(5-7)12-21-10(9(17)24)20-11(18)22-12/h1-3,7H,4-5H2,(H2,17,24)(H2,18,20,21,22)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177785
PNG
(US10000475, Compound 14 | US9120786, 14)
Show SMILES NC(=O)c1nc(N[C@H]2CCNC2=O)nc(n1)N1CC(C1)Oc1ccc(cn1)C(F)(F)F
Show InChI InChI=1/C17H17F3N8O3/c18-17(19,20)8-1-2-11(23-5-8)31-9-6-28(7-9)16-26-13(12(21)29)25-15(27-16)24-10-3-4-22-14(10)30/h1-2,5,9-10H,3-4,6-7H2,(H2,21,29)(H,22,30)(H,24,25,26,27)/t10-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))		BDBM177784
PNG
(US10000475, Compound 13 | US9120786, 13)
Show SMILES NC(=O)c1nc(N)nc(n1)-c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H11F3N6O2/c17-16(18,19)9-3-6-11(22-7-9)27-10-4-1-8(2-5-10)13-23-14(12(20)26)25-15(21)24-13/h1-7H,(H2,20,26)(H2,21,23,24,25)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS th...

US Patent US10000475 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%