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Patent code US8629282

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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112686
PNG
(US8629282, 57)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)N[C@@H]1CCCC[C@H]1C(O)=O
Show InChI InChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-6-2-1-3-7-14)34-40-24(21)26-33-25(35-41-26)15-10-11-17-20(12-15)39-13-19(23(17)36)32-18-9-5-4-8-16(18)27(37)38/h1-3,6-7,10-12,16,18-19,23,32,36H,4-5,8-9,13H2,(H,37,38)/t16-,18-,19-,23+/m1/s1
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n/an/a 0.700n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112688
PNG
(US8629282, 68)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCC(O)=O
Show InChI InChI=1S/C23H17F3N4O6/c24-23(25,26)17-18(11-4-2-1-3-5-11)29-35-20(17)22-28-21(30-36-22)12-6-7-13-15(8-12)34-10-14(19(13)33)27-9-16(31)32/h1-8,14,19,27,33H,9-10H2,(H,31,32)/t14-,19+/m1/s1
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n/an/a 3.80n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112687
PNG
(US8629282, 65)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)N[C@@H]1CCC[C@H](C1)C(O)=O
Show InChI InChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16-,17-,19-,23+/m1/s1
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n/an/a 6.60n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112677
PNG
(US8629282, 5)
Show SMILES O[C@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCCC(O)=O
Show InChI InChI=1S/C24H19F3N4O6/c25-24(26,27)18-19(12-4-2-1-3-5-12)30-36-21(18)23-29-22(31-37-23)13-6-7-14-16(10-13)35-11-15(20(14)34)28-9-8-17(32)33/h1-7,10,15,20,28,34H,8-9,11H2,(H,32,33)/t15-,20-/m1/s1
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n/an/a 12n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112681
PNG
(US8629282, 30)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCC1(CC1)C(O)=O
Show InChI InChI=1S/C26H21F3N4O6/c27-26(28,29)18-19(13-4-2-1-3-5-13)32-38-21(18)23-31-22(33-39-23)14-6-7-15-17(10-14)37-11-16(20(15)34)30-12-25(8-9-25)24(35)36/h1-7,10,16,20,30,34H,8-9,11-12H2,(H,35,36)/t16-,20+/m1/s1
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n/an/a 13n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112685
PNG
(US8629282, 53)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCCC(O)=O
Show InChI InChI=1S/C24H19F3N4O6/c25-24(26,27)18-19(12-4-2-1-3-5-12)30-36-21(18)23-29-22(31-37-23)13-6-7-14-16(10-13)35-11-15(20(14)34)28-9-8-17(32)33/h1-7,10,15,20,28,34H,8-9,11H2,(H,32,33)/t15-,20+/m1/s1
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n/an/a 14n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112683
PNG
(US8629282, 41)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCC1(CCC1)C(O)=O
Show InChI InChI=1S/C27H23F3N4O6/c28-27(29,30)19-20(14-5-2-1-3-6-14)33-39-22(19)24-32-23(34-40-24)15-7-8-16-18(11-15)38-12-17(21(16)35)31-13-26(25(36)37)9-4-10-26/h1-3,5-8,11,17,21,31,35H,4,9-10,12-13H2,(H,36,37)/t17-,21+/m1/s1
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n/an/a 20n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112676
PNG
(US8629282, 4)
Show SMILES N[C@@H]1COc2cc(ccc2[C@H]1O)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C21H15F3N4O4/c22-21(23,24)15-16(10-4-2-1-3-5-10)27-31-18(15)20-26-19(28-32-20)11-6-7-12-14(8-11)30-9-13(25)17(12)29/h1-8,13,17,29H,9,25H2/t13-,17-/m1/s1
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n/an/a 23n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112680
PNG
(US8629282, 25)
Show SMILES O[C@H]1[C@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NC1CC(C1)C(O)=O |wU:1.0,2.35,(2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;8,,;9.41,-.63,;10.44,.52,;9.67,1.85,;8.16,1.53,;10.3,3.26,;9.53,4.59,;10.56,5.74,;11.96,5.11,;11.8,3.58,;12.95,2.55,;14.09,1.52,;11.92,1.4,;13.98,3.69,;13.3,5.88,;13.3,7.42,;14.63,8.19,;15.96,7.42,;15.96,5.88,;14.63,5.11,;,-3.08,;,-4.62,;-1.09,-5.71,;,-6.8,;1.09,-5.71,;,-8.34,;1.33,-9.11,;-1.33,-9.11,)|
Show InChI InChI=1S/C26H21F3N4O6/c27-26(28,29)19-20(12-4-2-1-3-5-12)32-38-22(19)24-31-23(33-39-24)13-6-7-16-18(10-13)37-11-17(21(16)34)30-15-8-14(9-15)25(35)36/h1-7,10,14-15,17,21,30,34H,8-9,11H2,(H,35,36)/t14?,15?,17-,21+/m0/s1
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n/an/a 24n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112678
PNG
(US8629282, 9)
Show SMILES N[C@@H]1COc2cc(ccc2[C@@H]1O)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C21H15F3N4O4/c22-21(23,24)15-16(10-4-2-1-3-5-10)27-31-18(15)20-26-19(28-32-20)11-6-7-12-14(8-11)30-9-13(25)17(12)29/h1-8,13,17,29H,9,25H2/t13-,17+/m1/s1
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n/an/a 39n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112684
PNG
(US8629282, 50)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)N1CCCC(C1)C(O)=O
Show InChI InChI=1S/C27H23F3N4O6/c28-27(29,30)20-21(14-5-2-1-3-6-14)32-39-23(20)25-31-24(33-40-25)15-8-9-17-19(11-15)38-13-18(22(17)35)34-10-4-7-16(12-34)26(36)37/h1-3,5-6,8-9,11,16,18,22,35H,4,7,10,12-13H2,(H,36,37)/t16?,18-,22+/m1/s1
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n/an/a 57n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112682
PNG
(US8629282, 39)
Show SMILES O[C@@H]1[C@@H](COc2cc(ccc12)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1)NCC1(CCCCC1)C(O)=O
Show InChI InChI=1S/C29H27F3N4O6/c30-29(31,32)21-22(16-7-3-1-4-8-16)35-41-24(21)26-34-25(36-42-26)17-9-10-18-20(13-17)40-14-19(23(18)37)33-15-28(27(38)39)11-5-2-6-12-28/h1,3-4,7-10,13,19,23,33,37H,2,5-6,11-12,14-15H2,(H,38,39)/t19-,23+/m1/s1
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n/an/a 541n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM112679
PNG
(US8629282, 13)
Show SMILES CCOC(=O)C1CCCC(C1)N[C@@H]1COc2cc(ccc2[C@@H]1O)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C30H29F3N4O6/c1-2-40-29(39)18-9-6-10-19(13-18)34-21-15-41-22-14-17(11-12-20(22)25(21)38)27-35-28(43-37-27)26-23(30(31,32)33)24(36-42-26)16-7-4-3-5-8-16/h3-5,7-8,11-12,14,18-19,21,25,34,38H,2,6,9-10,13,15H2,1H3/t18?,19?,21-,25+/m1/s1
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n/an/a 630n/an/an/an/a7.5n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8629282 (2014)


BindingDB Entry DOI: 10.7270/Q28914JD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%