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Patent code US10442819

Compile Data Set for Download or QSAR

Found 556 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
IDH1 R132H


(Homo sapiens (Human))
BDBM416187
PNG
(6-{[(1S,4S)-4-ethoxy-3,3- difluorocyclohexyl]carbo...)
Show SMILES CCO[C@H]1CC[C@@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2
Show InChI InChI=1S/C27H32F2N4O3/c1-2-35-24-10-5-17(13-27(24,28)29)26(34)33-14-18-4-3-11-30-25(18)31-22-9-7-19(12-23(22)33)32-15-21-8-6-20(32)16-36-21/h3-4,7,9,11-12,17,20-21,24H,2,5-6,8,10,13-16H2,1H3,(H,30,31)/t17-,20+,21+,24-/m0/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416186
PNG
(6-{[(1R,4R)-4-ethoxy-3,3- difluorocyclohexyl]carbo...)
Show SMILES CCO[C@@H]1CC[C@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2
Show InChI InChI=1S/C27H32F2N4O3/c1-2-35-24-10-5-17(13-27(24,28)29)26(34)33-14-18-4-3-11-30-25(18)31-22-9-7-19(12-23(22)33)32-15-21-8-6-20(32)16-36-21/h3-4,7,9,11-12,17,20-21,24H,2,5-6,8,10,13-16H2,1H3,(H,30,31)/t17-,20-,21-,24-/m1/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416251
PNG
(4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCC(O)CC1
Show InChI InChI=1S/C28H37N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-4,9,14-16,18-20,23-24,32H,5-8,10-13,17H2,1-2H3,(H,29,30)/t19?,20-,23?,24-
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416349
PNG
((4S)-4-(1-methylethy])-3-(6-{[4- (trifluoromethyl)...)
Show SMILES CC(C)[C@H]1OCC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)C3CCC(CC3)C(F)(F)F)c2c1
Show InChI InChI=1S/C26H29F3N4O3/c1-15(2)25-33(22(34)14-36-25)19-9-10-20-21(12-19)32(13-17-4-3-11-30-23(17)31-20)24(35)16-5-7-18(8-6-16)26(27,28)29/h3-4,9-12,15-16,18,25H,5-8,13-14H2,1-2H3,(H,30,31)/t16?,18?,25-/m1/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416251
PNG
(4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCC(O)CC1
Show InChI InChI=1S/C28H37N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-4,9,14-16,18-20,23-24,32H,5-8,10-13,17H2,1-2H3,(H,29,30)/t19?,20-,23?,24-
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415990
PNG
(4-(6-{[trans-4-(1- methylethoxy)cyclohexyl]- carbo...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1(CCOCC1)C#N
Show InChI InChI=1S/C28H34N4O3/c1-19(2)35-23-8-5-20(6-9-23)27(33)32-17-21-4-3-13-30-26(21)31-24-10-7-22(16-25(24)32)28(18-29)11-14-34-15-12-28/h3-4,7,10,13,16,19-20,23H,5-6,8-9,11-12,14-15,17H2,1-2H3,(H,30,31)/t20-,23-
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416201
PNG
(8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- ({1-[1- ...)
Show SMILES FC(F)(F)C1(CCC1)N1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C29H34F3N5O2/c30-29(31,32)28(10-2-11-28)35-13-8-19(9-14-35)27(38)37-16-20-3-1-12-33-26(20)34-24-7-5-21(15-25(24)37)36-17-23-6-4-22(36)18-39-23/h1,3,5,7,12,15,19,22-23H,2,4,6,8-11,13-14,16-18H2,(H,33,34)
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415809
PNG
(US10442819, Example 49 | tert-butyl 3-(6-((2R,5S)-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCN(C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C30H40N4O5/c1-19(2)38-23-9-11-26(37-18-23)28(35)34-17-22-7-6-13-31-27(22)32-24-10-8-20(15-25(24)34)21-12-14-33(16-21)29(36)39-30(3,4)5/h6-8,10,13,15,19,21,23,26H,9,11-12,14,16-18H2,1-5H3,(H,31,32)/t21?,23-,26+/m0/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416395
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@H]1COC[C@@H]1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17-,20-,21-,24+/m0/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416389
PNG
(((2R,5S)-5-isopropoxytetrahydro-2H- pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCC1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17?,20-,21?,24+/m0/s1
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n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416201
PNG
(8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- ({1-[1- ...)
Show SMILES FC(F)(F)C1(CCC1)N1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C29H34F3N5O2/c30-29(31,32)28(10-2-11-28)35-13-8-19(9-14-35)27(38)37-16-20-3-1-12-33-26(20)34-24-7-5-21(15-25(24)37)36-17-23-6-4-22(36)18-39-23/h1,3,5,7,12,15,19,22-23H,2,4,6,8-11,13-14,16-18H2,(H,33,34)
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416372
PNG
(8-(tetrahydro-2H-pyran-4-yl)-6-{[1- (2,2,2-trifluo...)
Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1
Show InChI InChI=1S/C25H29F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,9,14,17-18H,5-8,10-13,15-16H2,(H,29,30)
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416177
PNG
(6-{[(1R,3S,4S)-4-ethoxy-3- fluorocyclohexyl]carbon...)
Show SMILES CCO[C@H]1CC[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2
Show InChI InChI=1S/C27H33FN4O3/c1-2-34-25-10-5-17(12-22(25)28)27(33)32-14-18-4-3-11-29-26(18)30-23-9-7-19(13-24(23)32)31-15-21-8-6-20(31)16-35-21/h3-4,7,9,11,13,17,20-22,25H,2,5-6,8,10,12,14-16H2,1H3,(H,29,30)/t17-,20+,21+,22+,25+/m1/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416188
PNG
(6-{[(1R,4S)-4-ethoxy-3,3- difluorocyclohexyl]carbo...)
Show SMILES CCO[C@H]1CC[C@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2
Show InChI InChI=1S/C27H32F2N4O3/c1-2-35-24-10-5-17(13-27(24,28)29)26(34)33-14-18-4-3-11-30-25(18)31-22-9-7-19(12-23(22)33)32-15-21-8-6-20(32)16-36-21/h3-4,7,9,11-12,17,20-21,24H,2,5-6,8,10,13-16H2,1H3,(H,30,31)/t17-,20-,21-,24+/m1/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415744
PNG
((8-(5,6-dihydro-2H-pyran-3-yl)- 5,11-dihydro-6H- b...)
Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCCOC1
Show InChI InChI=1S/C26H31N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5-7,9,11,13,17,21,24H,4,8,10,12,14-16H2,1-2H3,(H,27,28)/t21-,24?/m0/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416386
PNG
(US10442819, Example 529)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@H]1CCO[C@@H]1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21+,24-/m1/s1
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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415751
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1
Show InChI InChI=1S/C26H33N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5,7,9,11,13,17,20-21,24H,4,6,8,10,12,14-16H2,1-2H3,(H,27,28)/t20?,21-,24?/m0/s1
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416382
PNG
(US10442819, Example 525)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)S(=O)(=O)C1CC1
Show InChI InChI=1S/C25H31N3O4S/c1-16(2)32-19-7-5-17(6-8-19)25(29)28-15-18-4-3-13-26-24(18)27-22-12-11-21(14-23(22)28)33(30,31)20-9-10-20/h3-4,11-14,16-17,19-20H,5-10,15H2,1-2H3,(H,26,27)/t17-,19-
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416373
PNG
(8-(3,6-dihydro-2H-pyran-4-yl)-6-{[1- (2,2,2-triflu...)
Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCOCC1
Show InChI InChI=1S/C25H27F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,7,9,14,18H,5-6,8,10-13,15-16H2,(H,29,30)
PDB

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US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416384
PNG
(US10442819, Example 527)
Show SMILES CO\N=C1\CCC(C1)c1ccc2Nc3ncccc3CN(C(=O)C3CC[C@@H](CC3)OC(C)C)c2c1
Show InChI InChI=1S/C28H36N4O3/c1-18(2)35-24-11-7-19(8-12-24)28(33)32-17-22-5-4-14-29-27(22)30-25-13-9-21(16-26(25)32)20-6-10-23(15-20)31-34-3/h4-5,9,13-14,16,18-20,24H,6-8,10-12,15,17H2,1-3H3,(H,29,30)/b31-23-/t19?,20?,24-
PDB

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UniChem
US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416396
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@@H]1COC[C@H]1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17-,20+,21-,24-/m1/s1
PDB

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UniChem
US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416175
PNG
(8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- {[1-(2,2...)
Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C26H30F3N5O2/c27-26(28,29)16-32-10-7-17(8-11-32)25(35)34-13-18-2-1-9-30-24(18)31-22-6-4-19(12-23(22)34)33-14-21-5-3-20(33)15-36-21/h1-2,4,6,9,12,17,20-21H,3,5,7-8,10-11,13-16H2,(H,30,31)
PDB

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UniChem
US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416199
PNG
(6-{[4-fluoro-1-(2,2,2- trifluoroethyl)piperidin-4-...)
Show SMILES FC(F)(F)CN1CCC(F)(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C26H29F4N5O2/c27-25(7-10-33(11-8-25)16-26(28,29)30)24(36)35-13-17-2-1-9-31-23(17)32-21-6-4-18(12-22(21)35)34-14-20-5-3-19(34)15-37-20/h1-2,4,6,9,12,19-20H,3,5,7-8,10-11,13-16H2,(H,31,32)
PDB

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US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415738
PNG
((8-(3,6-dihydro-2H-pyran-4-yl)- 5,11-dihydro-6H- b...)
Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCOCC1
Show InChI InChI=1S/C26H31N3O4/c1-17(2)33-21-6-8-24(32-16-21)26(30)29-15-20-4-3-11-27-25(20)28-22-7-5-19(14-23(22)29)18-9-12-31-13-10-18/h3-5,7,9,11,14,17,21,24H,6,8,10,12-13,15-16H2,1-2H3,(H,27,28)/t21-,24?/m0/s1
PDB

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US Patent
n/an/a 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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415751
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1
Show InChI InChI=1S/C26H33N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5,7,9,11,13,17,20-21,24H,4,6,8,10,12,14-16H2,1-2H3,(H,27,28)/t20?,21-,24?/m0/s1
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416385
PNG
(US10442819, Example 528)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C28H38N4O4S/c1-19(2)36-24-9-6-21(7-10-24)28(33)32-18-23-5-4-14-29-27(23)30-25-11-8-22(17-26(25)32)20-12-15-31(16-13-20)37(3,34)35/h4-5,8,11,14,17,19-21,24H,6-7,9-10,12-13,15-16,18H2,1-3H3,(H,29,30)/t21-,24-
PDB

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US Patent
n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416402
PNG
(8-{1-[(5,5-dimethyltetrahydrofuran-3- yl)methoxy]e...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCC1COC(C)(C)C1
Show InChI InChI=1S/C31H43N3O4/c1-20(2)38-26-11-8-23(9-12-26)30(35)34-17-25-7-6-14-32-29(25)33-27-13-10-24(15-28(27)34)21(3)36-18-22-16-31(4,5)37-19-22/h6-7,10,13-15,20-23,26H,8-9,11-12,16-19H2,1-5H3,(H,32,33)/t21?,22?,23-,26-
PDB

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n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416230
PNG
(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbonyl}...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1
Show InChI InChI=1S/C27H35N3O3/c1-18(2)33-23-10-7-19(8-11-23)27(31)30-16-21-5-3-13-28-26(21)29-24-12-9-20(15-25(24)30)22-6-4-14-32-17-22/h3,5,9,12-13,15,18-19,22-23H,4,6-8,10-11,14,16-17H2,1-2H3,(H,28,29)/t19-,22?,23-
PDB

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US Patent
n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415996
PNG
(((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...)
Show SMILES CO[C@@H]1CO[C@@](C)(C1)c1ccc2Nc3ncccc3CN(C(=O)[C@H]3CC[C@@H](CO3)OC(C)C)c2c1
Show InChI InChI=1S/C27H35N3O5/c1-17(2)35-20-8-10-24(33-15-20)26(31)30-14-18-6-5-11-28-25(18)29-22-9-7-19(12-23(22)30)27(3)13-21(32-4)16-34-27/h5-7,9,11-12,17,20-21,24H,8,10,13-16H2,1-4H3,(H,28,29)/t20-,21-,24+,27-/m0/s1
PDB

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US Patent
n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416394
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@@H]1COC[C@@H]1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17-,20-,21+,24+/m0/s1
PDB

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US Patent
n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416246
PNG
(4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCC(O)CC1
Show InChI InChI=1S/C28H35N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-5,9,14-16,18,20,23-24,32H,6-8,10-13,17H2,1-2H3,(H,29,30)/t20-,23?,24-
PDB

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n/an/a 11n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416178
PNG
(6-{[(1R,3S,4S)-4-ethoxy-3- fluorocyclohexyl]carbon...)
Show SMILES CCO[C@H]1CC[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2
Show InChI InChI=1S/C27H33FN4O3/c1-2-34-25-10-5-17(12-22(25)28)27(33)32-14-18-4-3-11-29-26(18)30-23-9-7-19(13-24(23)32)31-15-21-8-6-20(31)16-35-21/h3-4,7,9,11,13,17,20-22,25H,2,5-6,8,10,12,14-16H2,1H3,(H,29,30)/t17-,20-,21-,22+,25+/m1/s1
PDB

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US Patent
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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416185
PNG
((8-((1R,4R)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES CC(C)(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2
Show InChI InChI=1S/C28H36N4O4/c1-28(2,3)36-22-9-11-25(35-17-22)27(33)32-14-18-5-4-12-29-26(18)30-23-10-7-19(13-24(23)32)31-15-21-8-6-20(31)16-34-21/h4-5,7,10,12-13,20-22,25H,6,8-9,11,14-17H2,1-3H3,(H,29,30)/t20-,21-,22+,25-/m1/s1
PDB

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US Patent
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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416203
PNG
(8-[(1S,4S)-1-methyl-2-oxa-5- azabicyclo[2.2.1]hept...)
Show SMILES C[C@@]12C[C@@H](CO1)N(C2)c1ccc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1
Show InChI InChI=1S/C26H30F3N5O2/c1-25-12-20(14-36-25)34(15-25)19-4-5-21-22(11-19)33(13-18-3-2-8-30-23(18)31-21)24(35)17-6-9-32(10-7-17)16-26(27,28)29/h2-5,8,11,17,20H,6-7,9-10,12-16H2,1H3,(H,30,31)/t20-,25-/m0/s1
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415777
PNG
((8-(2- ((difluoromethoxy)methyl) cyclopropyl)-5,11...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CC1COC(F)F
Show InChI InChI=1S/C26H31F2N3O4/c1-15(2)35-19-6-8-23(33-14-19)25(32)31-12-17-4-3-9-29-24(17)30-21-7-5-16(11-22(21)31)20-10-18(20)13-34-26(27)28/h3-5,7,9,11,15,18-20,23,26H,6,8,10,12-14H2,1-2H3,(H,29,30)/t18?,19-,20?,23+/m0/s1
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416184
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES CC(C)(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2
Show InChI InChI=1S/C28H36N4O4/c1-28(2,3)36-22-9-11-25(35-17-22)27(33)32-14-18-5-4-12-29-26(18)30-23-10-7-19(13-24(23)32)31-15-21-8-6-20(31)16-34-21/h4-5,7,10,12-13,20-22,25H,6,8-9,11,14-17H2,1-3H3,(H,29,30)/t20-,21-,22-,25+/m0/s1
PDB

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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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416009
PNG
(6-{[(1R,3S,4S)-3- ethoxy-4- fluorocyclopentyl]carb...)
Show SMILES CCO[C@H]1C[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2
Show InChI InChI=1S/C26H31FN4O3/c1-2-33-24-11-17(10-21(24)27)26(32)31-13-16-4-3-9-28-25(16)29-22-8-6-18(12-23(22)31)30-14-20-7-5-19(30)15-34-20/h3-4,6,8-9,12,17,19-21,24H,2,5,7,10-11,13-15H2,1H3,(H,28,29)/t17-,19-,20-,21-,24-/m0/s1
PDB

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n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416398
PNG
(US10442819, Example 541)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCCOC1CCC1
Show InChI InChI=1S/C30H41N3O4/c1-20(2)37-26-12-9-22(10-13-26)30(34)33-19-24-6-5-15-31-29(24)32-27-14-11-23(18-28(27)33)21(3)35-16-17-36-25-7-4-8-25/h5-6,11,14-15,18,20-22,25-26H,4,7-10,12-13,16-17,19H2,1-3H3,(H,31,32)/t21?,22-,26-
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n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416199
PNG
(6-{[4-fluoro-1-(2,2,2- trifluoroethyl)piperidin-4-...)
Show SMILES FC(F)(F)CN1CCC(F)(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C26H29F4N5O2/c27-25(7-10-33(11-8-25)16-26(28,29)30)24(36)35-13-17-2-1-9-31-23(17)32-21-6-4-18(12-22(21)35)34-14-20-5-3-19(34)15-37-20/h1-2,4,6,9,12,19-20H,3,5,7-8,10-11,13-16H2,(H,31,32)
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n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416388
PNG
(US10442819, Example 531)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCO[C@@H]1C
Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21?,24-/m1/s1
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n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416159
PNG
(8-[(1R,5S)-8-oxa-3- azabicyclo[3.2.1]oct-3-yl]-6- ...)
Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H](C1)O2
Show InChI InChI=1S/C26H30F3N5O2/c27-26(28,29)16-32-10-7-17(8-11-32)25(35)34-13-18-2-1-9-30-24(18)31-22-6-3-19(12-23(22)34)33-14-20-4-5-21(15-33)36-20/h1-3,6,9,12,17,20-21H,4-5,7-8,10-11,13-16H2,(H,30,31)/t20-,21+
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US Patent
n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416206
PNG
(US10442819, Example 351)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1
Show InChI InChI=1S/C27H35N3O3/c1-18(2)33-23-8-5-20(6-9-23)27(31)30-17-22-4-3-13-28-26(22)29-24-10-7-21(16-25(24)30)19-11-14-32-15-12-19/h3-4,7,10,13,16,18-20,23H,5-6,8-9,11-12,14-15,17H2,1-2H3,(H,28,29)/t20?,23-
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n/an/a 13n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416181
PNG
(8-(7-methoxy-3-oxa-9- azabicyclo[3.3.1]non-9-yl)-6...)
Show SMILES COC1CC2COCC(C1)N2c1ccc2Nc3ncccc3CN(C(=O)[C@H]3CC[C@@H](CC3)OC(C)C)c2c1
Show InChI InChI=1S/C30H40N4O4/c1-19(2)38-25-9-6-20(7-10-25)30(35)33-16-21-5-4-12-31-29(21)32-27-11-8-22(15-28(27)33)34-23-13-26(36-3)14-24(34)18-37-17-23/h4-5,8,11-12,15,19-20,23-26H,6-7,9-10,13-14,16-18H2,1-3H3,(H,31,32)/t20-,23?,24?,25-,26?
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n/an/a 14n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416280
PNG
(6-[(4- methoxycyclohexyl)carbonyl]-8- (tetrahydro-...)
Show SMILES COC1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(CC3CCOCC3)cc12
Show InChI InChI=1S/C26H33N3O3/c1-31-22-7-5-20(6-8-22)26(30)29-17-21-3-2-12-27-25(21)28-23-9-4-19(16-24(23)29)15-18-10-13-32-14-11-18/h2-4,9,12,16,18,20,22H,5-8,10-11,13-15,17H2,1H3,(H,27,28)
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n/an/a 14n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415992
PNG
(((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C25H29N5O3/c1-16(2)33-20-7-9-23(32-15-20)25(31)30-14-18-5-4-10-26-24(18)28-21-8-6-17(11-22(21)30)19-12-27-29(3)13-19/h4-6,8,10-13,16,20,23H,7,9,14-15H2,1-3H3,(H,26,28)/t20-,23+/m0/s1
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n/an/a 14n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416192
PNG
(8-(3,9-dioxa-7- azabicyclo[3.3.1]non-7-yl)-6- {[(1...)
Show SMILES CCO[C@H]1CC[C@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2COCC(C1)O2
Show InChI InChI=1S/C27H32F2N4O4/c1-2-36-24-8-5-17(11-27(24,28)29)26(34)33-12-18-4-3-9-30-25(18)31-22-7-6-19(10-23(22)33)32-13-20-15-35-16-21(14-32)37-20/h3-4,6-7,9-10,17,20-21,24H,2,5,8,11-16H2,1H3,(H,30,31)/t17-,20?,21?,24+/m1/s1
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n/an/a 14n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416237
PNG
(US10442819, Example 381 | trans-4-{[8-(tetrahydro-...)
Show SMILES FC(F)(F)C1(CC1)N[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)27(11-12-27)34-22-6-3-19(4-7-22)26(36)35-17-21-2-1-13-32-25(21)33-23-8-5-20(16-24(23)35)18-9-14-37-15-10-18/h1-2,5,8,13,16,18-19,22,34H,3-4,6-7,9-12,14-15,17H2,(H,32,33)/t19-,22-
PDB

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n/an/a 15n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM416012
PNG
((8-(8-oxa-3- azabicyclo[3.2.1]octan- 3-yl)-5,11-di...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2
Show InChI InChI=1S/C27H34N4O4/c1-17(2)34-22-8-10-25(33-16-22)27(32)31-13-18-4-3-11-28-26(18)29-23-9-5-19(12-24(23)31)30-14-20-6-7-21(15-30)35-20/h3-5,9,11-12,17,20-22,25H,6-8,10,13-16H2,1-2H3,(H,28,29)/t20?,21?,22-,25+/m0/s1
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n/an/a 15n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415747
PNG
(((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COC1
Show InChI InChI=1S/C24H29N3O4/c1-15(2)31-19-6-8-22(30-14-19)24(28)27-11-17-4-3-9-25-23(17)26-20-7-5-16(10-21(20)27)18-12-29-13-18/h3-5,7,9-10,15,18-19,22H,6,8,11-14H2,1-2H3,(H,25,26)/t19-,22+/m0/s1
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n/an/a 15n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM415993
PNG
(((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)-c1ccnn1C
Show InChI InChI=1S/C25H29N5O3/c1-16(2)33-19-7-9-23(32-15-19)25(31)30-14-18-5-4-11-26-24(18)28-20-8-6-17(13-22(20)30)21-10-12-27-29(21)3/h4-6,8,10-13,16,19,23H,7,9,14-15H2,1-3H3,(H,26,28)/t19-,23+/m0/s1
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n/an/a 15n/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 US10442819 (2019)


BindingDB Entry DOI: 10.7270/Q2HQ428F
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%