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Patent code US8691993

Compile Data Set for Download or QSAR
Found 13 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
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119857
PNG
(US8691993, 6)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccccc2Cl)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H21ClFNO4S/c24-21-3-1-2-4-22(21)31(29,30)26-9-7-16(8-10-26)19-12-15(13-23(27)28)11-17-5-6-18(25)14-20(17)19/h1-6,11-12,14,16H,7-10,13H2,(H,27,28)
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n/an/a 2.5n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119861
PNG
(US8691993, 10)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2cc(Cl)ccc2Cl)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H20Cl2FNO4S/c24-17-2-4-21(25)22(12-17)32(30,31)27-7-5-15(6-8-27)19-10-14(11-23(28)29)9-16-1-3-18(26)13-20(16)19/h1-4,9-10,12-13,15H,5-8,11H2,(H,28,29)
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n/an/a 3.5n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119862
PNG
(US8691993, 11)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccc(Cl)cc2Cl)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H20Cl2FNO4S/c24-17-2-4-22(21(25)12-17)32(30,31)27-7-5-15(6-8-27)19-10-14(11-23(28)29)9-16-1-3-18(26)13-20(16)19/h1-4,9-10,12-13,15H,5-8,11H2,(H,28,29)
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n/an/a 4.80n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119852
PNG
(US8691993, 1)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccccc2)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H22FNO4S/c24-19-7-6-18-12-16(14-23(26)27)13-21(22(18)15-19)17-8-10-25(11-9-17)30(28,29)20-4-2-1-3-5-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)
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n/an/a 18n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119859
PNG
(US8691993, 8)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H21ClFNO4S/c24-18-2-5-20(6-3-18)31(29,30)26-9-7-16(8-10-26)21-12-15(13-23(27)28)11-17-1-4-19(25)14-22(17)21/h1-6,11-12,14,16H,7-10,13H2,(H,27,28)
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n/an/a 42n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119853
PNG
(US8691993, 2)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1cc(CC(O)=O)cc2ccc(F)cc12
Show InChI InChI=1S/C24H24FNO4S/c1-16-2-6-21(7-3-16)31(29,30)26-10-8-18(9-11-26)22-13-17(14-24(27)28)12-19-4-5-20(25)15-23(19)22/h2-7,12-13,15,18H,8-11,14H2,1H3,(H,27,28)
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n/an/a 53n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119858
PNG
(US8691993, 7)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2cccc(Cl)c2)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H21ClFNO4S/c24-18-2-1-3-20(13-18)31(29,30)26-8-6-16(7-9-26)21-11-15(12-23(27)28)10-17-4-5-19(25)14-22(17)21/h1-5,10-11,13-14,16H,6-9,12H2,(H,27,28)
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n/an/a 95n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119854
PNG
(US8691993, 3)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccccn2)c2cc(F)ccc2c1
Show InChI InChI=1S/C22H21FN2O4S/c23-18-5-4-17-11-15(13-22(26)27)12-19(20(17)14-18)16-6-9-25(10-7-16)30(28,29)21-3-1-2-8-24-21/h1-5,8,11-12,14,16H,6-7,9-10,13H2,(H,26,27)
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n/an/a 104n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119863
PNG
(US8691993, 12)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2c1
Show InChI InChI=1S/C23H20Cl2FNO4S/c24-17-10-18(25)12-20(11-17)32(30,31)27-5-3-15(4-6-27)21-8-14(9-23(28)29)7-16-1-2-19(26)13-22(16)21/h1-2,7-8,10-13,15H,3-6,9H2,(H,28,29)
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n/an/a 404n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119856
PNG
(US8691993, 5)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2ccncc2)c2cc(F)ccc2c1
Show InChI InChI=1S/C22H21FN2O4S/c23-18-2-1-17-11-15(13-22(26)27)12-20(21(17)14-18)16-5-9-25(10-6-16)30(28,29)19-3-7-24-8-4-19/h1-4,7-8,11-12,14,16H,5-6,9-10,13H2,(H,26,27)
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n/an/a 898n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119860
PNG
(US8691993, 9)
Show SMILES CS(=O)(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)c1cc(CC(O)=O)cc2ccc(F)cc12
Show InChI InChI=1S/C24H24FNO6S2/c1-33(29,30)20-3-2-4-21(15-20)34(31,32)26-9-7-17(8-10-26)22-12-16(13-24(27)28)11-18-5-6-19(25)14-23(18)22/h2-6,11-12,14-15,17H,7-10,13H2,1H3,(H,27,28)
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n/an/a 1.15E+3n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119864
PNG
(US8691993, 13)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(F)ccc2c1
Show InChI InChI=1S/C25H20F7NO4S/c26-19-2-1-16-7-14(9-23(34)35)8-21(22(16)13-19)15-3-5-33(6-4-15)38(36,37)20-11-17(24(27,28)29)10-18(12-20)25(30,31)32/h1-2,7-8,10-13,15H,3-6,9H2,(H,34,35)
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n/an/a 1.35E+3n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM119855
PNG
(US8691993, 4)
Show SMILES OC(=O)Cc1cc(C2CCN(CC2)S(=O)(=O)c2cccnc2)c2cc(F)ccc2c1
Show InChI InChI=1S/C22H21FN2O4S/c23-18-4-3-17-10-15(12-22(26)27)11-20(21(17)13-18)16-5-8-25(9-6-16)30(28,29)19-2-1-7-24-14-19/h1-4,7,10-11,13-14,16H,5-6,8-9,12H2,(H,26,27)
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n/an/a 1.74E+3n/an/an/an/an/a37



Hoffmann-La Roche Inc.

US Patent


Assay Description
Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR). Buffer containing dye (from the FLIPR® Calcium 3 Assay Kit from Molecular D...

US Patent US8691993 (2014)


BindingDB Entry DOI: 10.7270/Q2348J11
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%