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Patent code US11046646

Compile Data Set for Download or QSAR
Found 10 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
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM506622
PNG
(US11046646, Example 20)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCC(N)(COP(O)(O)=O)C1
Show InChI InChI=1S/C19H33N2O4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-14-13-19(20,15-21)16-25-26(22,23)24/h9-12H,2-8,13-16,20H2,1H3,(H2,22,23,24)
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n/an/an/an/a 384n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM506621
PNG
(US11046646, Example 18)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCC(N)(COP(O)(O)=O)C1=O
Show InChI InChI=1S/C19H31N2O5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-14-13-19(20,18(21)22)15-26-27(23,24)25/h9-12H,2-8,13-15,20H2,1H3,(H2,23,24,25)
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n/an/an/an/a 454n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM506618
PNG
((3-amino-1-(4-octylbenzyl)-2-oxopyrrolidin-3-yl)me...)
Show SMILES CCCCCCCCc1ccc(CN2CCC(N)(COP(O)(O)=O)C2=O)cc1
Show InChI InChI=1S/C20H33N2O5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)15-22-14-13-20(21,19(22)23)16-27-28(24,25)26/h9-12H,2-8,13-16,21H2,1H3,(H2,24,25,26)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μL/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM506621
PNG
(US11046646, Example 18)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCC(N)(COP(O)(O)=O)C1=O
Show InChI InChI=1S/C19H31N2O5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-14-13-19(20,18(21)22)15-26-27(23,24)25/h9-12H,2-8,13-15,20H2,1H3,(H2,23,24,25)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μL/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM506620
PNG
(US11046646, Example 17)
Show SMILES CCCCCCCCc1ccc(N2CCC(N)(COP(O)(O)=O)C2=O)c(C)c1
Show InChI InChI=1S/C20H33N2O5P/c1-3-4-5-6-7-8-9-17-10-11-18(16(2)14-17)22-13-12-20(21,19(22)23)15-27-28(24,25)26/h10-11,14H,3-9,12-13,15,21H2,1-2H3,(H2,24,25,26)
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n/an/an/an/a 161n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM506619
PNG
(US11046646, Example 15)
Show SMILES CCCCCCCCc1cc(C)c(N2CCC(N)(COP(O)(O)=O)C2=O)c(C)c1
Show InChI InChI=1S/C21H35N2O5P/c1-4-5-6-7-8-9-10-18-13-16(2)19(17(3)14-18)23-12-11-21(22,20(23)24)15-28-29(25,26)27/h13-14H,4-12,15,22H2,1-3H3,(H2,25,26,27)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μL/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM506620
PNG
(US11046646, Example 17)
Show SMILES CCCCCCCCc1ccc(N2CCC(N)(COP(O)(O)=O)C2=O)c(C)c1
Show InChI InChI=1S/C20H33N2O5P/c1-3-4-5-6-7-8-9-17-10-11-18(16(2)14-17)22-13-12-20(21,19(22)23)15-27-28(24,25)26/h10-11,14H,3-9,12-13,15,21H2,1-2H3,(H2,24,25,26)
PDB

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n/an/an/an/a>6.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μL/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM506618
PNG
((3-amino-1-(4-octylbenzyl)-2-oxopyrrolidin-3-yl)me...)
Show SMILES CCCCCCCCc1ccc(CN2CCC(N)(COP(O)(O)=O)C2=O)cc1
Show InChI InChI=1S/C20H33N2O5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)15-22-14-13-20(21,19(22)23)16-27-28(24,25)26/h9-12H,2-8,13-16,21H2,1H3,(H2,24,25,26)
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n/an/an/an/a 41n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM506619
PNG
(US11046646, Example 15)
Show SMILES CCCCCCCCc1cc(C)c(N2CCC(N)(COP(O)(O)=O)C2=O)c(C)c1
Show InChI InChI=1S/C21H35N2O5P/c1-4-5-6-7-8-9-10-18-13-16(2)19(17(3)14-18)23-12-11-21(22,20(23)24)15-28-29(25,26)27/h13-14H,4-12,15,22H2,1-3H3,(H2,25,26,27)
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n/an/an/an/a 1.44E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...

US Patent US11046646 (2021)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM506622
PNG
(US11046646, Example 20)
Show SMILES CCCCCCCCc1ccc(cc1)N1CCC(N)(COP(O)(O)=O)C1
Show InChI InChI=1S/C19H33N2O4P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-14-13-19(20,15-21)16-25-26(22,23)24/h9-12H,2-8,13-16,20H2,1H3,(H2,22,23,24)
PDB

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n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μL/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG...

US Patent US11046646 (2021)

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