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Compile Data Set for Download or QSAR

Found 674 hits Enz. Inhib. hit(s) with Target = 'PAS domain-containing serine/threonine-protein kinase'   
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
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50463479
PNG
(CHEMBL4249925)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1
Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)
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>1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of PASK (unknown origin)

Bioorg Med Chem Lett 28: 2622-2626 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50463483
PNG
(CHEMBL4245242)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of PASK (unknown origin)

Bioorg Med Chem Lett 28: 2622-2626 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PASK using KKLNRTLSFAEPG as substrate by [gamma-33P]-ATP assay

Citation and Details

Article DOI: 10.1016/j.bmc.2018.02.022
BindingDB Entry DOI: 10.7270/Q2DJ5KB8
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 15.8n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human PASK using KKLNRTLSFAEPG as substrate by [gamma-33P]-ATP assay

Eur J Med Chem 161: 456-467 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.052
BindingDB Entry DOI: 10.7270/Q2W380MT
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50154943
PNG
(CHEMBL3775576)
Show SMILES CNC(=O)c1ccc2[nH]nc(Cc3ccc4n(C)ncc4c3)c2c1
Show InChI InChI=1S/C18H17N5O/c1-19-18(24)12-4-5-15-14(9-12)16(22-21-15)8-11-3-6-17-13(7-11)10-20-23(17)2/h3-7,9-10H,8H2,1-2H3,(H,19,24)(H,21,22)
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n/an/a 260n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of PASK (unknown origin)

Bioorg Med Chem Lett 26: 1443-51 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.062
BindingDB Entry DOI: 10.7270/Q2NZ89G6
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463534
PNG
(3-(Isopropyl(methyl)amino)-2-(4-(trifluoromethoxy)...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc(OC(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C20H18F3N3O3/c1-11(2)26(3)18-17(12-4-7-14(8-5-12)29-20(21,22)23)24-15-9-6-13(19(27)28)10-16(15)25-18/h4-11H,1-3H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463535
PNG
(2-(4-Cyanophenyl)-3-(isopropyl(methyl)amino)quinox...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc(cc1)C#N)C(O)=O
Show InChI InChI=1S/C20H18N4O2/c1-12(2)24(3)19-18(14-6-4-13(11-21)5-7-14)22-16-9-8-15(20(25)26)10-17(16)23-19/h4-10,12H,1-3H3,(H,25,26)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463502
PNG
(3-(Isopropyl(methyl)amino)-2-(pyridin-4-yl)quinoxa...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccncc1)C(O)=O
Show InChI InChI=1S/C18H18N4O2/c1-11(2)22(3)17-16(12-6-8-19-9-7-12)20-14-5-4-13(18(23)24)10-15(14)21-17/h4-11H,1-3H3,(H,23,24)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463503
PNG
(2-(H-Imidazo[1,2-a]pyridin-6-yl)-3-(isopropyl(meth...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc2nccn2c1)C(O)=O
Show InChI InChI=1S/C20H19N5O2/c1-12(2)24(3)19-18(14-5-7-17-21-8-9-25(17)11-14)22-15-6-4-13(20(26)27)10-16(15)23-19/h4-12H,1-3H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463504
PNG
(2-(Benzofuran-2-yl)-3-(isopropyl(methyl)amino)quin...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1cc2ccccc2o1)C(O)=O
Show InChI InChI=1S/C21H19N3O3/c1-12(2)24(3)20-19(18-11-13-6-4-5-7-17(13)27-18)22-15-9-8-14(21(25)26)10-16(15)23-20/h4-12H,1-3H3,(H,25,26)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463536
PNG
((S)-2-(4-Fluorophenyl)-3-(2-methyl-4-(pyridin-2-yl...)
Show SMILES C[C@H]1CN(CCN1c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O)c1ccccn1 |r|
Show InChI InChI=1S/C25H22FN5O2/c1-16-15-30(22-4-2-3-11-27-22)12-13-31(16)24-23(17-5-8-19(26)9-6-17)28-20-10-7-18(25(32)33)14-21(20)29-24/h2-11,14,16H,12-13,15H2,1H3,(H,32,33)/t16-/m0/s1
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463537
PNG
((S)-2-(4-Fluorophenyl)-3-(2-methylpiperidin-1-yl)q...)
Show SMILES C[C@H]1CCCCN1c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O |r|
Show InChI InChI=1S/C21H20FN3O2/c1-13-4-2-3-11-25(13)20-19(14-5-8-16(22)9-6-14)23-17-10-7-15(21(26)27)12-18(17)24-20/h5-10,12-13H,2-4,11H2,1H3,(H,26,27)/t13-/m0/s1
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463538
PNG
(3-(Cyclopropyl(methyl)amino)-2-(4-fluorophenyl)qui...)
Show SMILES CN(C1CC1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C19H16FN3O2/c1-23(14-7-8-14)18-17(11-2-5-13(20)6-3-11)21-15-9-4-12(19(24)25)10-16(15)22-18/h2-6,9-10,14H,7-8H2,1H3,(H,24,25)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463539
PNG
((R)-2-(4-Fluorophenyl)-3-(2-(methoxymethyl)pyrroli...)
Show SMILES COC[C@H]1CCCN1c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O |r|
Show InChI InChI=1S/C21H20FN3O3/c1-28-12-16-3-2-10-25(16)20-19(13-4-7-15(22)8-5-13)23-17-9-6-14(21(26)27)11-18(17)24-20/h4-9,11,16H,2-3,10,12H2,1H3,(H,26,27)/t16-/m1/s1
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463540
PNG
((S)-3-(2-Methyl-4-(pyridin-2-yl)piperazin-1-yl)-2-...)
Show SMILES C[C@H]1CN(CCN1c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O)c1ccccn1 |r|
Show InChI InChI=1S/C25H23N5O2/c1-17-16-29(22-9-5-6-12-26-22)13-14-30(17)24-23(18-7-3-2-4-8-18)27-20-11-10-19(25(31)32)15-21(20)28-24/h2-12,15,17H,13-14,16H2,1H3,(H,31,32)/t17-/m0/s1
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463541
PNG
(2-(Benzo[d][1,3]dioxol-5-yl)-3-(3,4-dihydroquinoli...)
Show SMILES OC(=O)c1ccc2nc(-c3ccc4OCOc4c3)c(nc2c1)N1CCCc2ccccc12
Show InChI InChI=1S/C25H19N3O4/c29-25(30)17-7-9-18-19(12-17)27-24(28-11-3-5-15-4-1-2-6-20(15)28)23(26-18)16-8-10-21-22(13-16)32-14-31-21/h1-2,4,6-10,12-13H,3,5,11,14H2,(H,29,30)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463542
PNG
(3-(Octahydroquinolin-1(2H)-yl)-2-phenylquinoxaline...)
Show SMILES OC(=O)c1ccc2nc(-c3ccccc3)c(nc2c1)N1CCCC2CCCCC12
Show InChI InChI=1S/C24H25N3O2/c28-24(29)18-12-13-19-20(15-18)26-23(22(25-19)17-8-2-1-3-9-17)27-14-6-10-16-7-4-5-11-21(16)27/h1-3,8-9,12-13,15-16,21H,4-7,10-11,14H2,(H,28,29)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463543
PNG
(3-(Isopropyl(methyl)amino)-2-(pyridin-3-yl)quinoxa...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1cccnc1)C(O)=O
Show InChI InChI=1S/C18H18N4O2/c1-11(2)22(3)17-16(13-5-4-8-19-10-13)20-14-7-6-12(18(23)24)9-15(14)21-17/h4-11H,1-3H3,(H,23,24)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463544
PNG
(US10781185, Example 98 | US11459307, Example 98)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccco1)C(O)=O
Show InChI InChI=1S/C17H17N3O3/c1-10(2)20(3)16-15(14-5-4-8-23-14)18-12-7-6-11(17(21)22)9-13(12)19-16/h4-10H,1-3H3,(H,21,22)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463545
PNG
(3-(Isopropyl(methyl)amino)-2-(quinolin-3-yl)quinox...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1cnc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C22H20N4O2/c1-13(2)26(3)21-20(16-10-14-6-4-5-7-17(14)23-12-16)24-18-9-8-15(22(27)28)11-19(18)25-21/h4-13H,1-3H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463546
PNG
(3-(Isopropyl(methyl)amino)-2-(4-morpholinophenyl)q...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc(cc1)N1CCOCC1)C(O)=O
Show InChI InChI=1S/C23H26N4O3/c1-15(2)26(3)22-21(24-19-9-6-17(23(28)29)14-20(19)25-22)16-4-7-18(8-5-16)27-10-12-30-13-11-27/h4-9,14-15H,10-13H2,1-3H3,(H,28,29)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463547
PNG
(3-(1,1-Dioxidothiomorpholino)-2-(4-fluorophenyl)qu...)
Show SMILES OC(=O)c1ccc2nc(-c3ccc(F)cc3)c(nc2c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H16FN3O4S/c20-14-4-1-12(2-5-14)17-18(23-7-9-28(26,27)10-8-23)22-16-11-13(19(24)25)3-6-15(16)21-17/h1-6,11H,7-10H2,(H,24,25)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463548
PNG
(3-(1,1-Dioxidothiomorpholino)-2-phenylquinoxaline-...)
Show SMILES OC(=O)c1ccc2nc(-c3ccccc3)c(nc2c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H17N3O4S/c23-19(24)14-6-7-15-16(12-14)21-18(22-8-10-27(25,26)11-9-22)17(20-15)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,23,24)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463549
PNG
(2-(4-Fluorophenyl)-3-(3-oxopiperazin-1-yl)quinoxal...)
Show SMILES OC(=O)c1ccc2nc(-c3ccc(F)cc3)c(nc2c1)N1CCNC(=O)C1
Show InChI InChI=1S/C19H15FN4O3/c20-13-4-1-11(2-5-13)17-18(24-8-7-21-16(25)10-24)23-15-9-12(19(26)27)3-6-14(15)22-17/h1-6,9H,7-8,10H2,(H,21,25)(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463550
PNG
(2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)...)
Show SMILES CN(C1CCNCC1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H21FN4O2/c1-26(16-8-10-23-11-9-16)20-19(13-2-5-15(22)6-3-13)24-17-7-4-14(21(27)28)12-18(17)25-20/h2-7,12,16,23H,8-11H2,1H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463551
PNG
(2-(4-Fluorophenyl)-3-(methyl(tetrahydro-2H-pyran-4...)
Show SMILES CN(C1CCOCC1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H20FN3O3/c1-25(16-8-10-28-11-9-16)20-19(13-2-5-15(22)6-3-13)23-17-7-4-14(21(26)27)12-18(17)24-20/h2-7,12,16H,8-11H2,1H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463552
PNG
(3-(Cyclopentyl(methyl)amino)-2-(4-fluorophenyl)qui...)
Show SMILES CN(C1CCCC1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H20FN3O2/c1-25(16-4-2-3-5-16)20-19(13-6-9-15(22)10-7-13)23-17-11-8-14(21(26)27)12-18(17)24-20/h6-12,16H,2-5H2,1H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463553
PNG
(3-(Isopropyl(methyl)amino)-2-(5-methylthiophen-2-y...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc(C)s1)C(O)=O
Show InChI InChI=1S/C18H19N3O2S/c1-10(2)21(4)17-16(15-8-5-11(3)24-15)19-13-7-6-12(18(22)23)9-14(13)20-17/h5-10H,1-4H3,(H,22,23)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463554
PNG
(3-(Isopropyl(methyl)amino)-2-(thiophen-2-yl)quinox...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1cccs1)C(O)=O
Show InChI InChI=1S/C17H17N3O2S/c1-10(2)20(3)16-15(14-5-4-8-23-14)18-12-7-6-11(17(21)22)9-13(12)19-16/h4-10H,1-3H3,(H,21,22)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463555
PNG
(2-(4-Fluorophenyl)-3-(4-(N-methylacetamido)piperid...)
Show SMILES CN(C1CCN(CC1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O)C(C)=O
Show InChI InChI=1S/C23H23FN4O3/c1-14(29)27(2)18-9-11-28(12-10-18)22-21(15-3-6-17(24)7-4-15)25-19-8-5-16(23(30)31)13-20(19)26-22/h3-8,13,18H,9-12H2,1-2H3,(H,30,31)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463556
PNG
(2-(4-Fluorophenyl)-3-(4-methyl-3-oxopiperazin-1-yl...)
Show SMILES CN1CCN(CC1=O)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C20H17FN4O3/c1-24-8-9-25(11-17(24)26)19-18(12-2-5-14(21)6-3-12)22-15-7-4-13(20(27)28)10-16(15)23-19/h2-7,10H,8-9,11H2,1H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463494
PNG
(3-(Azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-ca...)
Show SMILES OC(=O)c1ccc2nc(-c3ccc(F)cc3)c(nc2c1)N1CCCCCC1
Show InChI InChI=1S/C21H20FN3O2/c22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19/h5-10,13H,1-4,11-12H2,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463495
PNG
(2-(Benzo[d][1,3]dioxol-5-yl)-3-(isopropyl(methyl)a...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C20H19N3O4/c1-11(2)23(3)19-18(12-5-7-16-17(9-12)27-10-26-16)21-14-6-4-13(20(24)25)8-15(14)22-19/h4-9,11H,10H2,1-3H3,(H,24,25)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463496
PNG
(2-(4-Fluorophenyl)-3-(3-(methoxymethyl)piperidin-1...)
Show SMILES COCC1CCCN(C1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H22FN3O3/c1-29-13-14-3-2-10-26(12-14)21-20(15-4-7-17(23)8-5-15)24-18-9-6-16(22(27)28)11-19(18)25-21/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463497
PNG
(3-(3,3-Dimethylpiperidin-1-yl)-2-(4-fluorophenyl)q...)
Show SMILES CC1(C)CCCN(C1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C22H22FN3O2/c1-22(2)10-3-11-26(13-22)20-19(14-4-7-16(23)8-5-14)24-17-9-6-15(21(27)28)12-18(17)25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463498
PNG
(2-(4-Fluorophenyl)-3-(3-methylpiperidin-1-yl)quino...)
Show SMILES CC1CCCN(C1)c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H20FN3O2/c1-13-3-2-10-25(12-13)20-19(14-4-7-16(22)8-5-14)23-17-9-6-15(21(26)27)11-18(17)24-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463499
PNG
(2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(isoprop...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc2OCCOc2c1)C(O)=O
Show InChI InChI=1S/C21H21N3O4/c1-12(2)24(3)20-19(13-5-7-17-18(11-13)28-9-8-27-17)22-15-6-4-14(21(25)26)10-16(15)23-20/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463500
PNG
(2-(Benzo[d][1,3]dioxol-5-yl)-3-((S)-2-methylpyrrol...)
Show SMILES C[C@H]1CCCN1c1nc2cc(ccc2nc1-c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C21H19N3O4/c1-12-3-2-8-24(12)20-19(13-5-7-17-18(10-13)28-11-27-17)22-15-6-4-14(21(25)26)9-16(15)23-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,25,26)/t12-/m0/s1
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463501
PNG
(2-(1H-Indol-5-yl)-3-(isopropyl(methyl)amino)quinox...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc2[nH]ccc2c1)C(O)=O
Show InChI InChI=1S/C21H20N4O2/c1-12(2)25(3)20-19(14-4-6-16-13(10-14)8-9-22-16)23-17-7-5-15(21(26)27)11-18(17)24-20/h4-12,22H,1-3H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463502
PNG
(3-(Isopropyl(methyl)amino)-2-(pyridin-4-yl)quinoxa...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccncc1)C(O)=O
Show InChI InChI=1S/C18H18N4O2/c1-11(2)22(3)17-16(12-6-8-19-9-7-12)20-14-5-4-13(18(23)24)10-15(14)21-17/h4-11H,1-3H3,(H,23,24)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463503
PNG
(2-(H-Imidazo[1,2-a]pyridin-6-yl)-3-(isopropyl(meth...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1ccc2nccn2c1)C(O)=O
Show InChI InChI=1S/C20H19N5O2/c1-12(2)24(3)19-18(14-5-7-17-21-8-9-25(17)11-14)22-15-6-4-13(20(26)27)10-16(15)23-19/h4-12H,1-3H3,(H,26,27)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463504
PNG
(2-(Benzofuran-2-yl)-3-(isopropyl(methyl)amino)quin...)
Show SMILES CC(C)N(C)c1nc2cc(ccc2nc1-c1cc2ccccc2o1)C(O)=O
Show InChI InChI=1S/C21H19N3O3/c1-12(2)24(3)20-19(18-11-13-6-4-5-7-17(13)27-18)22-15-9-8-14(21(25)26)10-16(15)23-20/h4-12H,1-3H3,(H,25,26)
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BioEnergenix LLC

US Patent


Assay Description
Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) i...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463478
PNG
(3-(4-(N-Methylmethan-3-ylsulfonamido)piperidin-1-y...)
Show SMILES CN(C1CCN(CC1)c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C22H24N4O4S/c1-25(31(2,29)30)17-10-12-26(13-11-17)21-20(15-6-4-3-5-7-15)23-18-9-8-16(22(27)28)14-19(18)24-21/h3-9,14,17H,10-13H2,1-2H3,(H,27,28)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463505
PNG
(3-(4-(Methylsulfonyl)piperazin-1-yl)-2-phenylquino...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H20N4O4S/c1-29(27,28)24-11-9-23(10-12-24)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463506
PNG
(3-(4-(N-Methylacetamido)piperidin-1-yl)-2-phenylqu...)
Show SMILES CN(C1CCN(CC1)c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O)C(C)=O
Show InChI InChI=1S/C23H24N4O3/c1-15(28)26(2)18-10-12-27(13-11-18)22-21(16-6-4-3-5-7-16)24-19-9-8-17(23(29)30)14-20(19)25-22/h3-9,14,18H,10-13H2,1-2H3,(H,29,30)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463507
PNG
(3-(4-(Methyl(phenyl)amino)piperidin-1-yl)-2-phenyl...)
Show SMILES COC(=O)c1ccc2nc(-c3ccccc3)c(nc2c1)N1CCC(CC1)Nc1ccccc1
Show InChI InChI=1S/C27H26N4O2/c1-33-27(32)20-12-13-23-24(18-20)30-26(25(29-23)19-8-4-2-5-9-19)31-16-14-22(15-17-31)28-21-10-6-3-7-11-21/h2-13,18,22,28H,14-17H2,1H3
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463508
PNG
(3-(Diethylamino)-2-phenylquinoxaline-6-carboxylic ...)
Show SMILES COC(=O)c1ccc2nc(c(Br)nc2c1)-c1ccccc1
Show InChI InChI=1S/C16H11BrN2O2/c1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10/h2-9H,1H3
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463509
PNG
(3-(4-Acetamidopiperidin-1-yl)-2-phenylquinoxaline-...)
Show SMILES CC(=O)NC1CCN(CC1)c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H22N4O3/c1-14(27)23-17-9-11-26(12-10-17)21-20(15-5-3-2-4-6-15)24-18-8-7-16(22(28)29)13-19(18)25-21/h2-8,13,17H,9-12H2,1H3,(H,23,27)(H,28,29)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463510
PNG
(3-(N-Methylmethan-5-ylsulfonamido)-2-phenylquinoxa...)
Show SMILES CN(c1nc2cc(ccc2nc1-c1ccccc1)C(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C17H15N3O4S/c1-20(25(2,23)24)16-15(11-6-4-3-5-7-11)18-13-9-8-12(17(21)22)10-14(13)19-16/h3-10H,1-2H3,(H,21,22)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM463511
PNG
(3-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-phenylquinox...)
Show SMILES OC(=O)c1ccc2nc(-c3ccccc3)c(nc2c1)N1CCc2ccccc2C1
Show InChI InChI=1S/C24H19N3O2/c28-24(29)18-10-11-20-21(14-18)26-23(22(25-20)17-7-2-1-3-8-17)27-13-12-16-6-4-5-9-19(16)15-27/h1-11,14H,12-13,15H2,(H,28,29)
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BioEnergenix LLC

US Patent


Assay Description
Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO ...

US Patent US10781185 (2020)


BindingDB Entry DOI: 10.7270/Q2DR2ZKW
More data for this
Ligand-Target Pair
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