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Patent code US9388198

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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237087
PNG
(US9388198, 13)
Show SMILES Clc1ccc(cn1)C1(CNC(=O)C2CCCc3ncsc23)CCCCC1
Show InChI InChI=1S/C20H24ClN3OS/c21-17-8-7-14(11-22-17)20(9-2-1-3-10-20)12-23-19(25)15-5-4-6-16-18(15)26-13-24-16/h7-8,11,13,15H,1-6,9-10,12H2,(H,23,25)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 3.40n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237088
PNG
(US9388198, 14)
Show SMILES FC1(F)CCC(CNC(=O)C2CCCc3ncsc23)(CC1)c1ccc(Cl)nc1
Show InChI InChI=1S/C20H22ClF2N3OS/c21-16-5-4-13(10-24-16)19(6-8-20(22,23)9-7-19)11-25-18(27)14-2-1-3-15-17(14)28-12-26-15/h4-5,10,12,14H,1-3,6-9,11H2,(H,25,27)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 6.30n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237076
PNG
(US9388198, 2)
Show SMILES Clc1ccc(cn1)C1(CNC(=O)C2COc3ncsc23)CCCCC1
Show InChI InChI=1S/C18H20ClN3O2S/c19-14-5-4-12(8-20-14)18(6-2-1-3-7-18)10-21-16(23)13-9-24-17-15(13)25-11-22-17/h4-5,8,11,13H,1-3,6-7,9-10H2,(H,21,23)
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 28n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237089
PNG
(US9388198, 15)
Show SMILES FC(F)(F)c1ncc(cn1)C(CNC(=O)C1CCCc2ncsc12)N1CCOCC1
Show InChI InChI=1S/C19H22F3N5O2S/c20-19(21,22)18-24-8-12(9-25-18)15(27-4-6-29-7-5-27)10-23-17(28)13-2-1-3-14-16(13)30-11-26-14/h8-9,11,13,15H,1-7,10H2,(H,23,28)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 33n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237086
PNG
(US9388198, 12)
Show SMILES OC[C@@H](NC(=O)C1CCCc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C16H24N2O2S/c19-9-14(11-5-2-1-3-6-11)18-16(20)12-7-4-8-13-15(12)21-10-17-13/h10-12,14,19H,1-9H2,(H,18,20)/t12?,14-/m1/s1
PDB

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UniChem
US Patent
n/an/a 41n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237085
PNG
(US9388198, 11)
Show SMILES C[C@@H](NC(=O)C1CCCc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C16H24N2OS/c1-11(12-6-3-2-4-7-12)18-16(19)13-8-5-9-14-15(13)20-10-17-14/h10-13H,2-9H2,1H3,(H,18,19)/t11-,13?/m1/s1
PDB

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UniChem
US Patent
n/an/a 60n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237084
PNG
(US9388198, 10)
Show SMILES FC1(F)CCN(CC1)C(CNC(=O)C1CCOc2ncsc12)c1ccc(Cl)nc1
Show InChI InChI=1S/C19H21ClF2N4O2S/c20-15-2-1-12(9-23-15)14(26-6-4-19(21,22)5-7-26)10-24-17(27)13-3-8-28-18-16(13)29-11-25-18/h1-2,9,11,13-14H,3-8,10H2,(H,24,27)
PDB

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UniChem
US Patent
n/an/a 74n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237079
PNG
(US9388198, 5)
Show SMILES OC[C@@H](NC(=O)C1CCc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C15H22N2O2S/c18-8-13(10-4-2-1-3-5-10)17-15(19)11-6-7-12-14(11)20-9-16-12/h9-11,13,18H,1-8H2,(H,17,19)/t11?,13-/m1/s1
PDB

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US Patent
n/an/a 272n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237078
PNG
(US9388198, 4)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)C1COc2ncsc12)N1CCOCC1
Show InChI InChI=1S/C18H19F3N4O3S/c19-18(20,21)14-2-1-11(7-22-14)13(25-3-5-27-6-4-25)8-23-16(26)12-9-28-17-15(12)29-10-24-17/h1-2,7,10,12-13H,3-6,8-9H2,(H,23,26)
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US Patent
n/an/a 332n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237082
PNG
(US9388198, 8)
Show SMILES OC[C@@H](NC(=O)C1CCOc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C15H22N2O3S/c18-8-12(10-4-2-1-3-5-10)17-14(19)11-6-7-20-15-13(11)21-9-16-15/h9-12,18H,1-8H2,(H,17,19)/t11?,12-/m1/s1
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US Patent
n/an/a 340n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237090
PNG
(US9388198, 16 | US9388198, 17)
Show SMILES OC[C@@H](NC(=O)C1CCCCc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C17H26N2O2S/c20-10-15(12-6-2-1-3-7-12)19-17(21)13-8-4-5-9-14-16(13)22-11-18-14/h11-13,15,20H,1-10H2,(H,19,21)/t13?,15-/m1/s1
PDB

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US Patent
n/an/a 348n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237081
PNG
(US9388198, 7)
Show SMILES Cc1ncc(cn1)C(CNC(=O)C1CCc2ncsc12)N1CCC(F)(F)CC1
Show InChI InChI=1S/C19H23F2N5OS/c1-12-22-8-13(9-23-12)16(26-6-4-19(20,21)5-7-26)10-24-18(27)14-2-3-15-17(14)28-11-25-15/h8-9,11,14,16H,2-7,10H2,1H3,(H,24,27)
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 478n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237090
PNG
(US9388198, 16 | US9388198, 17)
Show SMILES OC[C@@H](NC(=O)C1CCCCc2ncsc12)C1CCCCC1
Show InChI InChI=1S/C17H26N2O2S/c20-10-15(12-6-2-1-3-7-12)19-17(21)13-8-4-5-9-14-16(13)22-11-18-14/h11-13,15,20H,1-10H2,(H,19,21)/t13?,15-/m1/s1
PDB

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US Patent
n/an/a 543n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237075
PNG
(US9388198, 1)
Show SMILES OCC(NC(=O)C1COc2ncsc12)C1CCCCCC1
Show InChI InChI=1S/C15H22N2O3S/c18-7-12(10-5-3-1-2-4-6-10)17-14(19)11-8-20-15-13(11)21-9-16-15/h9-12,18H,1-8H2,(H,17,19)
PDB

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UniProtKB/SwissProt

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US Patent
n/an/a 818n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237080
PNG
(US9388198, 6)
Show SMILES Cc1ncc(cn1)C(CNC(=O)C1CCc2ncsc12)N1CCOCC1
Show InChI InChI=1S/C18H23N5O2S/c1-12-19-8-13(9-20-12)16(23-4-6-25-7-5-23)10-21-18(24)14-2-3-15-17(14)26-11-22-15/h8-9,11,14,16H,2-7,10H2,1H3,(H,21,24)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.37E+3n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237083
PNG
(US9388198, 9)
Show SMILES Cc1ncc(cn1)C(CNC(=O)C1CCOc2ncsc12)N1CCOCC1
Show InChI InChI=1S/C18H23N5O3S/c1-12-19-8-13(9-20-12)15(23-3-6-25-7-4-23)10-21-17(24)14-2-5-26-18-16(14)27-11-22-18/h8-9,11,14-15H,2-7,10H2,1H3,(H,21,24)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.43E+3n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM237077
PNG
(US9388198, 3)
Show SMILES Cc1ncc(cn1)C(CNC(=O)C1COc2ncsc12)N1CCC(F)(F)CC1
Show InChI InChI=1S/C18H21F2N5O2S/c1-11-21-6-12(7-22-11)14(25-4-2-18(19,20)3-5-25)8-23-16(26)13-9-27-17-15(13)28-10-24-17/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,23,26)
PDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 2.04E+3n/an/an/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
Cells were grown to confluency in adherent culture at 37° C. in a humidified 5% CO2 incubator (split 1/5 every 3-4 days with DMEM, 10% FCS, 1% Pe...


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