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Patent code US10131651

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
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300907
PNG
((2S,3R)-3-cyclopropyl-3-((RS)-2-(5′-fluoro-2...)
Show SMILES COc1cc(c(F)cn1)-c1ccc(nc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H29FN2O4/c1-16(28(32)33)27(18-7-8-18)19-9-6-17-4-3-5-24(35-25(17)12-19)23-11-10-20(14-30-23)21-13-26(34-2)31-15-22(21)29/h6,9-16,18,24,27H,3-5,7-8H2,1-2H3,(H,32,33)/t16-,24?,27-/m0/s1
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n/an/an/an/a 29n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300907
PNG
((2S,3R)-3-cyclopropyl-3-((RS)-2-(5′-fluoro-2...)
Show SMILES COc1cc(c(F)cn1)-c1ccc(nc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H29FN2O4/c1-16(28(32)33)27(18-7-8-18)19-9-6-17-4-3-5-24(35-25(17)12-19)23-11-10-20(14-30-23)21-13-26(34-2)31-15-22(21)29/h6,9-16,18,24,27H,3-5,7-8H2,1-2H3,(H,32,33)/t16-,24?,27-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300910
PNG
(BDBM300911 | US10131651, Example 10)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(=O)O[Na])C1CCC1
Show InChI InChI=1S/C31H33FO4.Na/c1-19(31(33)34)30(23-6-3-7-23)24-14-13-21-5-4-8-28(36-29(21)17-24)22-11-9-20(10-12-22)26-18-25(35-2)15-16-27(26)32;/h9-19,23,28,30H,3-8H2,1-2H3,(H,33,34);/q;+1/p-1/t19-,28?,30-;/m0./s1
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n/an/an/an/a 6n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300912
PNG
(US10131651, Example 12)
Show SMILES COc1cc(c(F)cn1)-c1cnc(cn1)[C@H]1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C27H28FN3O4/c1-15(27(32)33)26(17-7-8-17)18-9-6-16-4-3-5-23(35-24(16)10-18)22-14-29-21(13-30-22)19-11-25(34-2)31-12-20(19)28/h6,9-15,17,23,26H,3-5,7-8H2,1-2H3,(H,32,33)/t15-,23+,26-/m0/s1
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n/an/an/an/a 116n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300904
PNG
((2S,3R)-3-((R or S)-2-(1- (2,5-bis(trifluoromethyl...)
Show SMILES C[C@@H]([C@@H](C1CC1)c1ccc2CCC[C@@H](Oc2c1)C1CN(Cc2cc(ccc2C(F)(F)F)C(F)(F)F)C1)C(O)=O
Show InChI InChI=1S/C29H31F6NO3/c1-16(27(37)38)26(18-6-7-18)19-8-5-17-3-2-4-24(39-25(17)12-19)21-14-36(15-21)13-20-11-22(28(30,31)32)9-10-23(20)29(33,34)35/h5,8-12,16,18,21,24,26H,2-4,6-7,13-15H2,1H3,(H,37,38)/t16-,24+,26-/m0/s1
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n/an/an/an/a 27n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300903
PNG
((2S, 3R)-3-((R or S)-2-(1-(2, 5-bis (trifluorometh...)
Show SMILES C[C@@H]([C@@H](C1CC1)c1ccc2CCC[C@H](Oc2c1)C1CN(Cc2cc(ccc2C(F)(F)F)C(F)(F)F)C1)C(O)=O
Show InChI InChI=1S/C29H31F6NO3/c1-16(27(37)38)26(18-6-7-18)19-8-5-17-3-2-4-24(39-25(17)12-19)21-14-36(15-21)13-20-11-22(28(30,31)32)9-10-23(20)29(33,34)35/h5,8-12,16,18,21,24,26H,2-4,6-7,13-15H2,1H3,(H,37,38)/t16-,24-,26-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300909
PNG
(3-(2-(2′,6′-dimethyl-[1,1′-biphe...)
Show SMILES Cc1cccc(C)c1-c1cccc(c1)C1CCCc2cc(CCC(O)=O)ccc2O1
Show InChI InChI=1S/C27H28O3/c1-18-6-3-7-19(2)27(18)23-10-4-8-22(17-23)24-11-5-9-21-16-20(13-15-26(28)29)12-14-25(21)30-24/h3-4,6-8,10,12,14,16-17,24H,5,9,11,13,15H2,1-2H3,(H,28,29)
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n/an/an/an/a 3.30E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300913
PNG
(US10131651, Example 13)
Show SMILES COc1cc(c(F)cn1)-c1cnc(cn1)[C@@H]1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C27H28FN3O4/c1-15(27(32)33)26(17-7-8-17)18-9-6-16-4-3-5-23(35-24(16)10-18)22-14-29-21(13-30-22)19-11-25(34-2)31-12-20(19)28/h6,9-15,17,23,26H,3-5,7-8H2,1-2H3,(H,32,33)/t15-,23-,26-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300901
PNG
((2S,3R)-3-cyclopropyl-3-((R or S)-2-(2-fluoro-4-(2...)
Show SMILES COc1cc(ccn1)-c1ccc(C2CCCc3ccc(cc3O2)[C@@H]([C@H](C)C(O)=O)C2CC2)c(F)c1
Show InChI InChI=1S/C29H30FNO4/c1-17(29(32)33)28(19-7-8-19)22-9-6-18-4-3-5-25(35-26(18)15-22)23-11-10-20(14-24(23)30)21-12-13-31-27(16-21)34-2/h6,9-17,19,25,28H,3-5,7-8H2,1-2H3,(H,32,33)/t17-,25?,28-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300910
PNG
(BDBM300911 | US10131651, Example 10)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(=O)O[Na])C1CCC1
Show InChI InChI=1S/C31H33FO4.Na/c1-19(31(33)34)30(23-6-3-7-23)24-14-13-21-5-4-8-28(36-29(21)17-24)22-11-9-20(10-12-22)26-18-25(35-2)15-16-27(26)32;/h9-19,23,28,30H,3-8H2,1-2H3,(H,33,34);/q;+1/p-1/t19-,28?,30-;/m0./s1
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n/an/an/an/a 4.60n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300901
PNG
((2S,3R)-3-cyclopropyl-3-((R or S)-2-(2-fluoro-4-(2...)
Show SMILES COc1cc(ccn1)-c1ccc(C2CCCc3ccc(cc3O2)[C@@H]([C@H](C)C(O)=O)C2CC2)c(F)c1
Show InChI InChI=1S/C29H30FNO4/c1-17(29(32)33)28(19-7-8-19)22-9-6-18-4-3-5-25(35-26(18)15-22)23-11-10-20(14-24(23)30)21-12-13-31-27(16-21)34-2/h6,9-17,19,25,28H,3-5,7-8H2,1-2H3,(H,32,33)/t17-,25?,28-/m0/s1
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n/an/an/an/a 3.60n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300905
PNG
((2S,3R)-3-cyclopropyl-3-((RS)-2-(4-(5-fluoro-2-met...)
Show SMILES COc1cc(c(F)cn1)-c1ccc(cc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C29H30FNO4/c1-17(29(32)33)28(21-11-12-21)22-13-10-19-4-3-5-25(35-26(19)14-22)20-8-6-18(7-9-20)23-15-27(34-2)31-16-24(23)30/h6-10,13-17,21,25,28H,3-5,11-12H2,1-2H3,(H,32,33)/t17-,25?,28-/m0/s1
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n/an/an/an/a 5.20n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM300905
PNG
((2S,3R)-3-cyclopropyl-3-((RS)-2-(4-(5-fluoro-2-met...)
Show SMILES COc1cc(c(F)cn1)-c1ccc(cc1)C1CCCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C29H30FNO4/c1-17(29(32)33)28(21-11-12-21)22-13-10-19-4-3-5-25(35-26(19)14-22)20-8-6-18(7-9-20)23-15-27(34-2)31-16-24(23)30/h6-10,13-17,21,25,28H,3-5,11-12H2,1-2H3,(H,32,33)/t17-,25?,28-/m0/s1
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n/an/an/an/a 3.10n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay is performed in 384-well format. HEK cells stably expressing human GPR40 are plated at 15,000 cells per well in growth medium (DMEM/10% fet...


US Patent US10131651 (2018)

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