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USPatent US8470843

Compile data set for download or QSAR
Found 15 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
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97626
PNG
(US8470841, 2)
Show SMILES OC1CNCCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C15H17F3N2O3/c16-15(17,18)23-11-3-1-10(2-4-11)20-8-6-14(13(20)22)5-7-19-9-12(14)21/h1-4,12,19,21H,5-9H2
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n/an/a 10n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97628
PNG
(US8470843, 4)
Show SMILES OC1CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H20F6N2O6S/c23-21(24,25)35-15-7-5-14(6-8-15)30-12-10-20(19(30)32)9-11-29(13-18(20)31)37(33,34)17-4-2-1-3-16(17)36-22(26,27)28/h1-8,18,31H,9-13H2
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n/an/a 10n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97636
PNG
(US8470843, 12)
Show SMILES FC(F)(F)Oc1ccc(cc1)N1CCC2(CCN(CC2=O)S(=O)(=O)c2ccccc2Cl)C1=O
Show InChI InChI=1S/C21H18ClF3N2O5S/c22-16-3-1-2-4-17(16)33(30,31)26-11-9-20(18(28)13-26)10-12-27(19(20)29)14-5-7-15(8-6-14)32-21(23,24)25/h1-8H,9-13H2
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n/an/a 20n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97631
PNG
(US8470843, 7)
Show SMILES OC1CN(CCC11CCN(C1=O)c1ccc(CC(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF3N2O4S/c23-17-3-1-2-4-18(17)33(31,32)27-11-9-21(19(29)14-27)10-12-28(20(21)30)16-7-5-15(6-8-16)13-22(24,25)26/h1-8,19,29H,9-14H2
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n/an/a 20n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97634
PNG
(US8470843, 10)
Show SMILES CC(Oc1ccc(cc1)N1CCC2(CCN(CC2O)S(=O)(=O)c2ccccc2Cl)C1=O)C(F)(F)F
Show InChI InChI=1S/C23H24ClF3N2O5S/c1-15(23(25,26)27)34-17-8-6-16(7-9-17)29-13-11-22(21(29)31)10-12-28(14-20(22)30)35(32,33)19-5-3-2-4-18(19)24/h2-9,15,20,30H,10-14H2,1H3
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n/an/a 20n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97627
PNG
(US8470843, 3)
Show SMILES OC1CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccnc1Cl
Show InChI InChI=1S/C20H19ClF3N3O5S/c21-17-15(2-1-9-25-17)33(30,31)26-10-7-19(16(28)12-26)8-11-27(18(19)29)13-3-5-14(6-4-13)32-20(22,23)24/h1-6,9,16,28H,7-8,10-12H2
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n/an/a 20n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM1664
PNG
(US8470843, 13 | US8470843, 14)
Show SMILES CC1(O)CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF3N2O5S/c1-20(30)14-27(34(31,32)18-5-3-2-4-17(18)23)12-10-21(20)11-13-28(19(21)29)15-6-8-16(9-7-15)33-22(24,25)26/h2-9,30H,10-14H2,1H3
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n/an/a 20n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97633
PNG
(US8470843, 9)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC2(CCN(C2=O)c2ccc(CC(F)(F)F)cc2)C(O)C1
Show InChI InChI=1S/C21H29F3N2O4S/c1-19(2,3)14-31(29,30)25-10-8-20(17(27)13-25)9-11-26(18(20)28)16-6-4-15(5-7-16)12-21(22,23)24/h4-7,17,27H,8-14H2,1-3H3
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n/an/a 30n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97632
PNG
(US8470843, 8)
Show SMILES Cn1nccc1S(=O)(=O)N1CCC2(CCN(C2=O)c2ccc(CC(F)(F)F)cc2)C(O)C1
Show InChI InChI=1S/C20H23F3N4O4S/c1-25-17(6-9-24-25)32(30,31)26-10-7-19(16(28)13-26)8-11-27(18(19)29)15-4-2-14(3-5-15)12-20(21,22)23/h2-6,9,16,28H,7-8,10-13H2,1H3
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n/an/a 30n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97635
PNG
(US8470843, 11)
Show SMILES CC(Oc1ccc(cc1)N1CCC2(CCN(CC2O)S(=O)(=O)c2ccnn2C)C1=O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O5S/c1-14(21(22,23)24)33-16-5-3-15(4-6-16)28-12-9-20(19(28)30)8-11-27(13-17(20)29)34(31,32)18-7-10-25-26(18)2/h3-7,10,14,17,29H,8-9,11-13H2,1-2H3
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n/an/a 50n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97625
PNG
(US8470843, 1)
Show SMILES OC1CN(Cc2ccccc2)CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H23F3N2O3/c23-22(24,25)30-18-8-6-17(7-9-18)27-13-11-21(20(27)29)10-12-26(15-19(21)28)14-16-4-2-1-3-5-16/h1-9,19,28H,10-15H2
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n/an/a 60n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97630
PNG
(US8470843, 6)
Show SMILES CC(C)CS(=O)(=O)N1CCC2(CCN(C2=O)c2ccc(OC(F)(F)F)cc2)C(O)C1
Show InChI InChI=1S/C19H25F3N2O5S/c1-13(2)12-30(27,28)23-9-7-18(16(25)11-23)8-10-24(17(18)26)14-3-5-15(6-4-14)29-19(20,21)22/h3-6,13,16,25H,7-12H2,1-2H3
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n/an/a 90n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97629
PNG
(US8470843, 5)
Show SMILES OC1CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C18H21F3N2O5S/c19-18(20,21)28-13-3-1-12(2-4-13)23-10-8-17(16(23)25)7-9-22(11-15(17)24)29(26,27)14-5-6-14/h1-4,14-15,24H,5-11H2
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n/an/a 160n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM97638
PNG
(US8470843, 15)
Show SMILES OC1CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C21H20ClF3N2O5S/c22-16-3-1-2-4-17(16)33(30,31)26-11-9-20(18(28)13-26)10-12-27(19(20)29)14-5-7-15(8-6-14)32-21(23,24)25/h1-8,18,28H,9-13H2
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n/an/a 430n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Homo sapiens (Human))		BDBM1664
PNG
(US8470843, 13 | US8470843, 14)
Show SMILES CC1(O)CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF3N2O5S/c1-20(30)14-27(34(31,32)18-5-3-2-4-17(18)23)12-10-21(20)11-13-28(19(21)29)15-6-8-16(9-7-15)33-22(24,25)26/h2-9,30H,10-14H2,1H3
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n/an/a 740n/an/an/an/a7.24



Hoffmann-La Roche Inc.

US Patent


Assay Description
HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, MO) as a substrate.

US Patent US8470843 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NMJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%