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Compile Data Set for Download or QSAR

Found 70 hits Enz. Inhib. hit(s) with all data for entry = 8676   
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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412559
PNG
(US10399972, Example 50)
Show SMILES Cn1nccc1-c1cc2N(Cc3cc(F)cnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C24H23F5N6O/c1-33-20(2-5-31-33)17-9-21-19(10-18(17)26)32-22-15(8-16(25)11-30-22)12-35(21)23(36)14-3-6-34(7-4-14)13-24(27,28)29/h2,5,8-11,14H,3-4,6-7,12-13H2,1H3,(H,30,32)
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n/an/a 3.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412560
PNG
((3,9-difluoro-8-(1H-pyrazol-5- yl)-5,11-dihydro-6H...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)-c1ccn[nH]1
Show InChI InChI=1S/C23H21F5N6O/c24-15-7-14-11-34(22(35)13-2-5-33(6-3-13)12-23(26,27)28)20-8-16(18-1-4-30-32-18)17(25)9-19(20)31-21(14)29-10-15/h1,4,7-10,13H,2-3,5-6,11-12H2,(H,29,31)(H,30,32)
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n/an/a 3.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412531
PNG
((3,9-difluoro-8- ((3R,3aR,6R,6aR)-hexahydro- 3,6-e...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1[C@@H]2CO[C@@H]3[C@H]1CO[C@H]23 |r,THB:37:38:33.32:35.30|
Show InChI InChI=1S/C26H26F5N5O3/c27-15-5-14-9-35(25(37)13-1-3-34(4-2-13)12-26(29,30)31)19-7-18(16(28)6-17(19)33-24(14)32-8-15)36-20-10-38-23-21(36)11-39-22(20)23/h5-8,13,20-23H,1-4,9-12H2,(H,32,33)/t20-,21-,22-,23-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412530
PNG
((3,9-difluoro-8-(6-oxa-2- azaspiro[3.5]nonan-2-yl)...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2(C1)CCCOC2
Show InChI InChI=1S/C27H30F5N5O2/c28-19-8-18-12-37(25(38)17-2-5-35(6-3-17)15-27(30,31)32)23-10-22(20(29)9-21(23)34-24(18)33-11-19)36-13-26(14-36)4-1-7-39-16-26/h8-11,17H,1-7,12-16H2,(H,33,34)
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n/an/a 4.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412563
PNG
((S)-(8-(1,4-Dioxan-2-yl)-3-fluoro-5,11-dihydro-6H-...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)[C@H]1COCCO1 |r|
Show InChI InChI=1S/C24H26F4N4O3/c25-18-9-17-12-32(23(33)15-3-5-31(6-4-15)14-24(26,27)28)20-10-16(21-13-34-7-8-35-21)1-2-19(20)30-22(17)29-11-18/h1-2,9-11,15,21H,3-8,12-14H2,(H,29,30)/t21-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412533
PNG
(US10399972, Example 24 | {3,9-difluoro-8-[(1S,4S)-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:31.35,33.36,7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-4.66,-4.22,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-6.24,-.37,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)|
Show InChI InChI=1S/C27H32F2N4O3/c1-15(2)36-20-5-3-16(4-6-20)27(34)33-12-17-7-18(28)11-30-26(17)31-23-9-22(29)24(10-25(23)33)32-13-21-8-19(32)14-35-21/h7,9-11,15-16,19-21H,3-6,8,12-14H2,1-2H3,(H,30,31)/t16-,19-,20-,21-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412561
PNG
(US10399972, Example 52)
Show SMILES Cn1cc(cn1)-c1cc2N(Cc3cccnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C24H24F4N6O/c1-32-12-17(11-30-32)18-9-21-20(10-19(18)25)31-22-16(3-2-6-29-22)13-34(21)23(35)15-4-7-33(8-5-15)14-24(26,27)28/h2-3,6,9-12,15H,4-5,7-8,13-14H2,1H3,(H,29,31)
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n/an/a 5.70n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412528
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES CC(C)O[C@H]1CC[C@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:4.3,7.10,32.35,30.34,(5.32,3.21,;4.55,4.54,;5.32,5.88,;3.01,4.54,;2.24,3.21,;3.01,1.88,;2.24,.54,;.7,.54,;-.07,1.88,;.7,3.21,;-.07,-.79,;-1.61,-.79,;.7,-2.12,;2.24,-2.12,;3.2,-3.33,;4.67,-2.87,;5.8,-3.92,;7.27,-3.47,;5.46,-5.42,;3.99,-5.88,;2.86,-4.83,;1.47,-5.5,;.08,-4.83,;-1.04,-5.88,;-2.52,-5.42,;-2.86,-3.92,;-1.73,-2.87,;-.26,-3.33,;-4.33,-3.47,;-4.67,-1.97,;-6.14,-1.51,;-6.15,-3.11,;-5.46,-4.52,;-6.93,-4.06,;-7.27,-2.56,)|
Show InChI InChI=1S/C27H33FN4O3/c1-16(2)35-22-6-3-17(4-7-22)27(33)32-13-18-9-19(28)12-29-26(18)30-24-8-5-20(11-25(24)32)31-14-23-10-21(31)15-34-23/h5,8-9,11-12,16-17,21-23H,3-4,6-7,10,13-15H2,1-2H3,(H,29,30)/t17-,21-,22+,23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412519
PNG
((3-fluoro-8-((1R,3r,5S)-3- methoxy-8- azabicyclo[3...)
Show SMILES CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc2Nc3ncc(F)cc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1 |r|
Show InChI InChI=1S/C28H33F4N5O2/c1-39-23-11-20-2-3-21(12-23)37(20)22-4-5-24-25(13-22)36(15-18-10-19(29)14-33-26(18)34-24)27(38)17-6-8-35(9-7-17)16-28(30,31)32/h4-5,10,13-14,17,20-21,23H,2-3,6-9,11-12,15-16H2,1H3,(H,33,34)/t20-,21+,23+
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n/an/a 6.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412564
PNG
((R)-(8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydro-6H-...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)[C@@H]1COCCO1 |r|
Show InChI InChI=1S/C24H26F4N4O3/c25-18-9-17-12-32(23(33)15-3-5-31(6-4-15)14-24(26,27)28)20-10-16(21-13-34-7-8-35-21)1-2-19(20)30-22(17)29-11-18/h1-2,9-11,15,21H,3-8,12-14H2,(H,29,30)/t21-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412529
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@@H]2C[C@H]1CO2 |r|
Show InChI InChI=1S/C25H26F5N5O2/c26-16-5-15-10-35(24(36)14-1-3-33(4-2-14)13-25(28,29)30)22-8-21(34-11-18-6-17(34)12-37-18)19(27)7-20(22)32-23(15)31-9-16/h5,7-9,14,17-18H,1-4,6,10-13H2,(H,31,32)/t17-,18-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412562
PNG
((9-fluoro-8-(1-methyl-1H- pyrazol-5-yl)-5,11-dihyd...)
Show SMILES Cn1nccc1-c1cc2N(Cc3cccnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C24H24F4N6O/c1-32-20(4-8-30-32)17-11-21-19(12-18(17)25)31-22-16(3-2-7-29-22)13-34(21)23(35)15-5-9-33(10-6-15)14-24(26,27)28/h2-4,7-8,11-12,15H,5-6,9-10,13-14H2,1H3,(H,29,31)
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n/an/a 7.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412534
PNG
(US10399972, Example 25 | [3,9-difluoro-8-(6-oxa-2-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1CC2(C1)CCCOC2 |r,wU:7.10,wD:4.3,(6.36,6.17,;5.59,4.84,;6.36,3.51,;4.05,4.84,;3.28,3.51,;1.74,3.51,;.97,2.17,;1.74,.84,;3.28,.84,;4.05,2.17,;.97,-.49,;-.57,-.49,;1.74,-1.83,;3.28,-1.83,;4.24,-3.03,;5.71,-2.58,;6.84,-3.63,;8.31,-3.17,;6.5,-5.13,;5.03,-5.58,;3.9,-4.53,;2.51,-5.2,;1.12,-4.53,;-0,-5.58,;-1.48,-5.13,;-2.6,-6.17,;-1.82,-3.63,;-.69,-2.58,;.78,-3.03,;-3.29,-3.17,;-4.01,-1.81,;-5.37,-2.53,;-4.65,-3.89,;-6.5,-3.58,;-7.97,-3.12,;-8.31,-1.62,;-7.19,-.57,;-5.71,-1.03,)|
Show InChI InChI=1S/C29H36F2N4O3/c1-18(2)38-22-6-4-19(5-7-22)28(36)35-14-20-10-21(30)13-32-27(20)33-24-11-23(31)25(12-26(24)35)34-15-29(16-34)8-3-9-37-17-29/h10-13,18-19,22H,3-9,14-17H2,1-2H3,(H,32,33)/t19-,22-
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n/an/a 7.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412527
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:7.10,32.35,30.34,wD:4.3,(5.32,3.21,;4.55,4.54,;5.32,5.88,;3.01,4.54,;2.24,3.21,;.7,3.21,;-.07,1.88,;.7,.54,;2.24,.54,;3.01,1.88,;-.07,-.79,;-1.61,-.79,;.7,-2.12,;2.24,-2.12,;3.2,-3.33,;4.67,-2.87,;5.8,-3.92,;7.27,-3.47,;5.46,-5.42,;3.99,-5.88,;2.86,-4.83,;1.47,-5.5,;.08,-4.83,;-1.04,-5.88,;-2.52,-5.42,;-2.86,-3.92,;-1.73,-2.87,;-.26,-3.33,;-4.33,-3.47,;-4.67,-1.97,;-6.14,-1.51,;-6.15,-3.11,;-5.46,-4.52,;-6.93,-4.06,;-7.27,-2.56,)|
Show InChI InChI=1S/C27H33FN4O3/c1-16(2)35-22-6-3-17(4-7-22)27(33)32-13-18-9-19(28)12-29-26(18)30-24-8-5-20(11-25(24)32)31-14-23-10-21(31)15-34-23/h5,8-9,11-12,16-17,21-23H,3-4,6-7,10,13-15H2,1-2H3,(H,29,30)/t17-,21-,22-,23-/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412538
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3,9- dif...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2CCC1CO2
Show InChI InChI=1S/C26H28F5N5O2/c27-17-7-16-11-36(25(37)15-3-5-34(6-4-15)14-26(29,30)31)23-9-22(35-12-19-2-1-18(35)13-38-19)20(28)8-21(23)33-24(16)32-10-17/h7-10,15,18-19H,1-6,11-14H2,(H,32,33)
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n/an/a 9.90n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412557
PNG
((8-((1R,4R)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2 |r|
Show InChI InChI=1S/C27H33FN4O4/c1-16(2)36-22-6-8-25(35-15-22)27(33)32-12-17-9-18(28)11-29-26(17)30-23-7-4-19(10-24(23)32)31-13-21-5-3-20(31)14-34-21/h4,7,9-11,16,20-22,25H,3,5-6,8,12-15H2,1-2H3,(H,29,30)/t20-,21-,22+,25-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412538
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3,9- dif...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2CCC1CO2
Show InChI InChI=1S/C26H28F5N5O2/c27-17-7-16-11-36(25(37)15-3-5-34(6-4-15)14-26(29,30)31)23-9-22(35-12-19-2-1-18(35)13-38-19)20(28)8-21(23)33-24(16)32-10-17/h7-10,15,18-19H,1-6,11-14H2,(H,32,33)
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US Patent
n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412548
PNG
(US10399972, Example 39)
Show SMILES CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc2Nc3ncc(F)cc3CN(C(=O)[C@H]3CC[C@@H](CO3)OC(C)C)c2c1 |r|
Show InChI InChI=1S/C29H37FN4O4/c1-17(2)38-23-7-9-27(37-16-23)29(35)33-15-18-10-19(30)14-31-28(18)32-25-8-6-22(13-26(25)33)34-20-4-5-21(34)12-24(11-20)36-3/h6,8,10,13-14,17,20-21,23-24,27H,4-5,7,9,11-12,15-16H2,1-3H3,(H,31,32)/t20-,21+,23-,24+,27+/m0/s1
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US Patent
n/an/a 10.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412514
PNG
(US10399972, Example 5)
Show SMILES Fc1cnc2Nc3cc(F)c(Cl)cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C20H18ClF5N4O/c21-14-6-17-16(7-15(14)23)28-18-12(5-13(22)8-27-18)9-30(17)19(31)11-1-3-29(4-2-11)10-20(24,25)26/h5-8,11H,1-4,9-10H2,(H,27,28)
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n/an/a 11.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412553
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3,9- dif...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1CC2CCC1CO2 |r|
Show InChI InChI=1S/C27H32F2N4O4/c1-15(2)37-20-5-6-25(36-14-20)27(34)33-11-16-7-17(28)10-30-26(16)31-22-8-21(29)23(9-24(22)33)32-12-19-4-3-18(32)13-35-19/h7-10,15,18-20,25H,3-6,11-14H2,1-2H3,(H,30,31)/t18?,19?,20-,25+/m0/s1
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n/an/a 11.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412558
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2 |r|
Show InChI InChI=1S/C27H33FN4O4/c1-16(2)36-22-6-8-25(35-15-22)27(33)32-12-17-9-18(28)11-29-26(17)30-23-7-4-19(10-24(23)32)31-13-21-5-3-20(31)14-34-21/h4,7,9-11,16,20-22,25H,3,5-6,8,12-15H2,1-2H3,(H,29,30)/t20-,21-,22-,25+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412515
PNG
(US10399972, Example 6)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@@H]2C[C@H]1CO2 |r|
Show InChI InChI=1S/C25H27F4N5O2/c26-17-7-16-11-34(24(35)15-3-5-32(6-4-15)14-25(27,28)29)22-9-18(33-12-20-8-19(33)13-36-20)1-2-21(22)31-23(16)30-10-17/h1-2,7,9-10,15,19-20H,3-6,8,11-14H2,(H,30,31)/t19-,20-/m0/s1
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n/an/a 12.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412566
PNG
((S)-(8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydro-6H-...)
Show SMILES Fc1cc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2cc1[C@H]1COCCO1 |r|
Show InChI InChI=1S/C24H26F4N4O3/c25-18-11-19-20(10-17(18)21-13-34-8-9-35-21)32(12-16-2-1-5-29-22(16)30-19)23(33)15-3-6-31(7-4-15)14-24(26,27)28/h1-2,5,10-11,15,21H,3-4,6-9,12-14H2,(H,29,30)/t21-/m1/s1
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US Patent
n/an/a 12.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412551
PNG
((8-(((3-(chloromethyl)tetrahydro- 2H-pyran-3-yl)me...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(NCC3(CCl)CCCOC3)cc12 |r|
Show InChI InChI=1S/C28H36ClFN4O4/c1-18(2)38-22-5-7-25(37-14-22)27(35)34-13-19-10-20(30)12-31-26(19)33-23-6-4-21(11-24(23)34)32-16-28(15-29)8-3-9-36-17-28/h4,6,10-12,18,22,25,32H,3,5,7-9,13-17H2,1-2H3,(H,31,33)/t22-,25+,28?/m0/s1
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n/an/a 13.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412535
PNG
(US10399972, Example 26 | [3,9-difluoro-8-(3-oxa-8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1C2CCC1COC2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-4.66,-4.22,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-6.2,.4,;-6.76,-.57,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,;-5.99,1.17,)|
Show InChI InChI=1S/C28H34F2N4O3/c1-16(2)37-22-7-3-17(4-8-22)28(35)33-13-18-9-19(29)12-31-27(18)32-24-10-23(30)25(11-26(24)33)34-20-5-6-21(34)15-36-14-20/h9-12,16-17,20-22H,3-8,13-15H2,1-2H3,(H,31,32)/t17-,20?,21?,22-
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n/an/a 13.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412539
PNG
((3,9-difluoro-8-((1R,3r,5S)-3- methoxy-8- azabicyc...)
Show SMILES CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc2N(Cc3cc(F)cnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1 |r,THB:10:9:8.2.3:6.5|
Show InChI InChI=1S/C28H32F5N5O2/c1-40-21-9-19-2-3-20(10-21)38(19)24-12-25-23(11-22(24)30)35-26-17(8-18(29)13-34-26)14-37(25)27(39)16-4-6-36(7-5-16)15-28(31,32)33/h8,11-13,16,19-21H,2-7,9-10,14-15H2,1H3,(H,34,35)/t19-,20+,21+
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n/an/a 14.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412556
PNG
((3,9-difluoro-8-((1R,3S,5S)-3- methoxy-8- azabicyc...)
Show SMILES CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc2N(Cc3cc(F)cnc3Nc2cc1F)C(=O)[C@H]1CC[C@@H](CO1)OC(C)C |r|
Show InChI InChI=1S/C29H36F2N4O4/c1-16(2)39-21-6-7-27(38-15-21)29(36)34-14-17-8-18(30)13-32-28(17)33-24-11-23(31)25(12-26(24)34)35-19-4-5-20(35)10-22(9-19)37-3/h8,11-13,16,19-22,27H,4-7,9-10,14-15H2,1-3H3,(H,32,33)/t19-,20+,21-,22+,27+/m0/s1
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n/an/a 15.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412555
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1C[C@@H]2C[C@H]1CO2 |r|
Show InChI InChI=1S/C26H30F2N4O4/c1-14(2)36-18-3-4-24(35-13-18)26(33)32-10-15-5-16(27)9-29-25(15)30-21-7-20(28)22(8-23(21)32)31-11-19-6-17(31)12-34-19/h5,7-9,14,17-19,24H,3-4,6,10-13H2,1-2H3,(H,29,30)/t17-,18-,19-,24+/m0/s1
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n/an/a 17.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412540
PNG
((8-((1R,4R)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@H]2CC[C@@H]1CO2 |r|
Show InChI InChI=1S/C26H28F5N5O2/c27-17-7-16-11-36(25(37)15-3-5-34(6-4-15)14-26(29,30)31)23-9-22(35-12-19-2-1-18(35)13-38-19)20(28)8-21(23)33-24(16)32-10-17/h7-10,15,18-19H,1-6,11-14H2,(H,32,33)/t18-,19-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412565
PNG
((R)-(8-(1,4-Dioxan-2-yl)-9-fluoro-5,11-dihydro-6H-...)
Show SMILES Fc1cc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2cc1[C@@H]1COCCO1 |r|
Show InChI InChI=1S/C24H26F4N4O3/c25-18-11-19-20(10-17(18)21-13-34-8-9-35-21)32(12-16-2-1-5-29-22(16)30-19)23(33)15-3-6-31(7-4-15)14-24(26,27)28/h1-2,5,10-11,15,21H,3-4,6-9,12-14H2,(H,29,30)/t21-/m0/s1
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n/an/a 18.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412541
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES Fc1cnc2Nc3cc(F)c(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@@H]2CC[C@H]1CO2 |r|
Show InChI InChI=1S/C26H28F5N5O2/c27-17-7-16-11-36(25(37)15-3-5-34(6-4-15)14-26(29,30)31)23-9-22(35-12-19-2-1-18(35)13-38-19)20(28)8-21(23)33-24(16)32-10-17/h7-10,15,18-19H,1-6,11-14H2,(H,32,33)/t18-,19-/m0/s1
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n/an/a 18.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412554
PNG
(US10399972, Example 45)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)N1CC2(C1)CCCOC2 |r|
Show InChI InChI=1S/C28H34F2N4O4/c1-17(2)38-20-4-5-25(37-13-20)27(35)34-12-18-8-19(29)11-31-26(18)32-22-9-21(30)23(10-24(22)34)33-14-28(15-33)6-3-7-36-16-28/h8-11,17,20,25H,3-7,12-16H2,1-2H3,(H,31,32)/t20-,25+/m0/s1
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n/an/a 18.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412567
PNG
((Trans-4-isopropoxycyclohexyl) 9-methyl-8-[(1S,4S)...)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cccnc2Nc2cc(C)c(cc12)N1C[C@@H]2CC[C@H]1CO2 |r,wU:30.40,33.37,wD:4.3,(7.32,13.06,;6.19,12.01,;6.54,10.51,;4.72,12.47,;3.59,11.42,;2.12,11.87,;.99,10.83,;1.34,9.33,;2.81,8.87,;3.94,9.92,;.21,8.28,;-1.26,8.73,;.55,6.78,;2.05,6.43,;2.72,5.05,;4.25,5.16,;5.12,3.89,;4.45,2.5,;2.92,2.39,;2.05,3.66,;.55,3.32,;-.65,4.28,;-1.99,3.51,;-3.32,4.28,;-4.66,3.51,;-3.32,5.82,;-1.99,6.59,;-.65,5.82,;-4.66,6.59,;-5.99,5.82,;-7.32,6.59,;-5.8,6.64,;-6.2,8.13,;-4.66,8.13,;-5.99,8.9,;-7.32,8.13,)|
Show InChI InChI=1S/C29H38N4O3/c1-18(2)36-23-9-6-20(7-10-23)29(34)33-15-21-5-4-12-30-28(21)31-25-13-19(3)26(14-27(25)33)32-16-24-11-8-22(32)17-35-24/h4-5,12-14,18,20,22-24H,6-11,15-17H2,1-3H3,(H,30,31)/t20?,22-,23-,24-/m0/s1
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n/an/a 18.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412516
PNG
((3-fluoro-8-((3R,3aR,6R,6aR)- hexahydro-3,6-epimin...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1[C@@H]2CO[C@@H]3[C@H]1CO[C@H]23 |r,THB:36:37:29.34:32.31|
Show InChI InChI=1S/C26H27F4N5O3/c27-16-7-15-10-34(25(36)14-3-5-33(6-4-14)13-26(28,29)30)19-8-17(1-2-18(19)32-24(15)31-9-16)35-20-11-37-23-21(35)12-38-22(20)23/h1-2,7-9,14,20-23H,3-6,10-13H2,(H,31,32)/t20-,21-,22-,23-/m1/s1
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n/an/a 18.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412550
PNG
((8-((1R,5S)-3,9-dioxa-7- azabicyclo[3.3.1]nonan-7-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2COCC(C1)O2 |r,TLB:25:28:31.32.33:36|
Show InChI InChI=1S/C27H33FN4O5/c1-16(2)36-20-4-6-25(35-15-20)27(33)32-10-17-7-18(28)9-29-26(17)30-23-5-3-19(8-24(23)32)31-11-21-13-34-14-22(12-31)37-21/h3,5,7-9,16,20-22,25H,4,6,10-15H2,1-2H3,(H,29,30)/t20-,21?,22?,25+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412517
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3- fluor...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2CCC1CO2
Show InChI InChI=1S/C26H29F4N5O2/c27-18-9-17-12-35(25(36)16-5-7-33(8-6-16)15-26(28,29)30)23-10-19(2-4-22(23)32-24(17)31-11-18)34-13-21-3-1-20(34)14-37-21/h2,4,9-11,16,20-21H,1,3,5-8,12-15H2,(H,31,32)
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n/an/a 21.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412542
PNG
((8-((S)-1,4-Dioxan-2-yl)-3-fluoro-5,11-dihydro-6H-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)[C@H]1COCCO1 |r|
Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-19-4-6-22(33-13-19)25(30)29-12-17-9-18(26)11-27-24(17)28-20-5-3-16(10-21(20)29)23-14-31-7-8-32-23/h3,5,9-11,15,19,22-23H,4,6-8,12-14H2,1-2H3,(H,27,28)/t19-,22+,23+/m0/s1
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n/an/a 21.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412521
PNG
((3-fluoro-8-(6-oxa-2- azaspiro[3.5]nonan-2-yl)-5,1...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2(C1)CCCOC2
Show InChI InChI=1S/C27H31F4N5O2/c28-20-10-19-13-36(25(37)18-4-7-34(8-5-18)16-27(29,30)31)23-11-21(2-3-22(23)33-24(19)32-12-20)35-14-26(15-35)6-1-9-38-17-26/h2-3,10-12,18H,1,4-9,13-17H2,(H,32,33)
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n/an/a 22.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412532
PNG
((8-((2S,5S)-2,5- dimethylmorpholino)-3,9- difluoro...)
Show SMILES C[C@H]1CN([C@@H](C)CO1)c1cc2N(Cc3cc(F)cnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1 |r|
Show InChI InChI=1S/C26H30F5N5O2/c1-15-13-38-16(2)11-35(15)22-9-23-21(8-20(22)28)33-24-18(7-19(27)10-32-24)12-36(23)25(37)17-3-5-34(6-4-17)14-26(29,30)31/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,32,33)/t15-,16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412543
PNG
((8-((R)-1,4-dioxan-2-yl)-3-fluoro-5,11-dihydro-6H-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)[C@@H]1COCCO1 |r|
Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-19-4-6-22(33-13-19)25(30)29-12-17-9-18(26)11-27-24(17)28-20-5-3-16(10-21(20)29)23-14-31-7-8-32-23/h3,5,9-11,15,19,22-23H,4,6-8,12-14H2,1-2H3,(H,27,28)/t19-,22+,23-/m0/s1
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n/an/a 23.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412545
PNG
(US10399972, Example 36)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)[C@@H]1COCCO1 |r|
Show InChI InChI=1S/C25H29F2N3O5/c1-14(2)35-17-3-4-22(34-12-17)25(31)30-11-15-7-16(26)10-28-24(15)29-20-9-19(27)18(8-21(20)30)23-13-32-5-6-33-23/h7-10,14,17,22-23H,3-6,11-13H2,1-2H3,(H,28,29)/t17-,22+,23-/m0/s1
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n/an/a 23.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412520
PNG
((8-((2S,5S)-2,5- dimethylmorpholino)-3-fluoro- 5,1...)
Show SMILES C[C@H]1CN([C@@H](C)CO1)c1ccc2Nc3ncc(F)cc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1 |r|
Show InChI InChI=1S/C26H31F4N5O2/c1-16-14-37-17(2)12-34(16)21-3-4-22-23(10-21)35(13-19-9-20(27)11-31-24(19)32-22)25(36)18-5-7-33(8-6-18)15-26(28,29)30/h3-4,9-11,16-18H,5-8,12-15H2,1-2H3,(H,31,32)/t16-,17-/m0/s1
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n/an/a 23.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412525
PNG
(US10399972, Example 16 | [3-fluoro-8-(6-oxa-2- aza...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2(C1)CCCOC2 |r,wU:7.10,wD:4.3,(6.36,5.88,;5.59,4.54,;6.36,3.21,;4.05,4.54,;3.28,3.21,;1.74,3.21,;.97,1.88,;1.74,.54,;3.28,.54,;4.05,1.88,;.97,-.79,;-.57,-.79,;1.74,-2.12,;3.28,-2.12,;4.24,-3.33,;5.71,-2.87,;6.84,-3.92,;8.31,-3.47,;6.5,-5.42,;5.03,-5.88,;3.9,-4.83,;2.51,-5.5,;1.12,-4.83,;-0,-5.88,;-1.48,-5.42,;-1.82,-3.92,;-.69,-2.87,;.78,-3.33,;-3.29,-3.47,;-4.01,-2.11,;-5.37,-2.83,;-4.65,-4.19,;-6.5,-3.87,;-7.97,-3.42,;-8.31,-1.92,;-7.19,-.87,;-5.71,-1.32,)|
Show InChI InChI=1S/C29H37FN4O3/c1-19(2)37-24-7-4-20(5-8-24)28(35)34-15-21-12-22(30)14-31-27(21)32-25-9-6-23(13-26(25)34)33-16-29(17-33)10-3-11-36-18-29/h6,9,12-14,19-20,24H,3-5,7-8,10-11,15-18H2,1-2H3,(H,31,32)/t20-,24-
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n/an/a 24n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412517
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3- fluor...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2CCC1CO2
Show InChI InChI=1S/C26H29F4N5O2/c27-18-9-17-12-35(25(36)16-5-7-33(8-6-16)15-26(28,29)30)23-10-19(2-4-22(23)32-24(17)31-11-18)34-13-21-3-1-20(34)14-37-21/h2,4,9-11,16,20-21H,1,3,5-8,12-15H2,(H,31,32)
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n/an/a 25.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412549
PNG
((3-fluoro-8-(6-oxa-2- azaspiro[3.5]nonan-2-yl)-5,1...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2(C1)CCCOC2 |r|
Show InChI InChI=1S/C28H35FN4O4/c1-18(2)37-22-5-7-25(36-14-22)27(34)33-13-19-10-20(29)12-30-26(19)31-23-6-4-21(11-24(23)33)32-15-28(16-32)8-3-9-35-17-28/h4,6,10-12,18,22,25H,3,5,7-9,13-17H2,1-2H3,(H,30,31)/t22-,25+/m0/s1
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n/an/a 25.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412569
PNG
((trans-4-isopropoxycyclohexyl){9- methyl-8-[(1R,4R...)
Show SMILES CC(C)OC1CCC(CC1)C(=O)N1Cc2cccnc2Nc2cc(C)c(cc12)N1C[C@H]2CC[C@@H]1CO2 |r,wD:30.40,33.37,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;3.94,2.2,;2.81,1.15,;1.34,1.6,;.99,3.1,;2.12,4.15,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-4.66,-4.22,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-5.99,-1.91,;-7.32,-1.14,;-5.82,-.9,;-6.2,.4,;-4.66,.4,;-5.99,1.17,;-7.32,.4,)|
Show InChI InChI=1S/C29H38N4O3/c1-18(2)36-23-9-6-20(7-10-23)29(34)33-15-21-5-4-12-30-28(21)31-25-13-19(3)26(14-27(25)33)32-16-24-11-8-22(32)17-35-24/h4-5,12-14,18,20,22-24H,6-11,15-17H2,1-3H3,(H,30,31)/t20?,22-,23?,24-/m1/s1
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n/an/a 25.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412536
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES Fc1cc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2cc1N1C[C@@H]2C[C@H]1CO2 |r|
Show InChI InChI=1S/C25H27F4N5O2/c26-19-9-20-22(10-21(19)33-12-18-8-17(33)13-36-18)34(11-16-2-1-5-30-23(16)31-20)24(35)15-3-6-32(7-4-15)14-25(27,28)29/h1-2,5,9-10,15,17-18H,3-4,6-8,11-14H2,(H,30,31)/t17-,18-/m0/s1
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n/an/a 27.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412537
PNG
((9-fluoro-8-((3R,3aR,6R,6aR)- hexahydro-3,6-epimin...)
Show SMILES Fc1cc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2cc1N1[C@@H]2CO[C@@H]3[C@H]1CO[C@H]23 |r,THB:36:37:32.31:34.29|
Show InChI InChI=1S/C26H27F4N5O3/c27-16-8-17-19(9-18(16)35-20-11-37-23-21(35)12-38-22(20)23)34(10-15-2-1-5-31-24(15)32-17)25(36)14-3-6-33(7-4-14)13-26(28,29)30/h1-2,5,8-9,14,20-23H,3-4,6-7,10-13H2,(H,31,32)/t20-,21-,22-,23-/m1/s1
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 27.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412544
PNG
(US10399972, Example 35)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2cc(F)c(cc12)[C@H]1COCCO1 |r|
Show InChI InChI=1S/C25H29F2N3O5/c1-14(2)35-17-3-4-22(34-12-17)25(31)30-11-15-7-16(26)10-28-24(15)29-20-9-19(27)18(8-21(20)30)23-13-32-5-6-33-23/h7-10,14,17,22-23H,3-6,11-13H2,1-2H3,(H,28,29)/t17-,22+,23+/m0/s1
PDB

UniProtKB/SwissProt

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US Patent
n/an/a 28n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412526
PNG
((3-fluoro-8-((3R,3aR,6R,6aR)- hexahydro-3,6-epimin...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1[C@@H]2CO[C@@H]3[C@H]1CO[C@H]23 |r,wU:33.37,7.10,wD:29.32,32.35,36.40,4.3,THB:35:36:28.33:31.30,(6.9,2.79,;6.56,4.29,;7.69,5.34,;5.09,4.74,;3.96,3.7,;2.49,4.15,;1.36,3.1,;1.7,1.6,;3.17,1.15,;4.3,2.2,;.57,.55,;-.9,1.01,;.92,-.95,;2.42,-1.29,;3.08,-2.68,;4.62,-2.56,;5.49,-3.83,;7.02,-3.72,;4.82,-5.22,;3.28,-5.34,;2.42,-4.07,;.92,-4.41,;-.29,-3.45,;-1.62,-4.22,;-2.96,-3.45,;-2.96,-1.91,;-1.62,-1.14,;-.29,-1.91,;-4.29,-1.14,;-5.06,-2.47,;-6.36,-3.69,;-7.69,-2.92,;-7.69,-1.38,;-5.38,-.05,;-5.78,1.44,;-7.11,.67,;-6.15,-1.38,)|
Show InChI InChI=1S/C28H33FN4O4/c1-15(2)37-20-6-3-16(4-7-20)28(34)32-12-17-9-18(29)11-30-27(17)31-21-8-5-19(10-22(21)32)33-23-13-35-26-24(33)14-36-25(23)26/h5,8-11,15-16,20,23-26H,3-4,6-7,12-14H2,1-2H3,(H,30,31)/t16-,20-,23-,24-,25-,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a 28.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...

US Patent US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
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