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Patent code US10399972

Compile Data Set for Download or QSAR
Found 70 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))
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)
PDB

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US Patent
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
IDH1 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)
PDB

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US Patent
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
IDH1 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
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
PDB

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UniChem
US Patent
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
IDH1 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)
PDB

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US Patent
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
IDH1 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
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
PDB

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UniChem
US Patent
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
IDH1 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
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
PDB

GoogleScholar
UniChem
US Patent
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
IDH1 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)
PDB

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UniChem
US Patent
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
IDH1 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
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
PDB

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US Patent
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
IDH1 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
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+
PDB

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US Patent
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
IDH1 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
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
PDB

GoogleScholar
UniChem
US Patent
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
IDH1 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
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
PDB

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US Patent
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
IDH1 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)
PDB

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UniChem
US Patent
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
IDH1 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
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-
PDB

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UniChem
US Patent
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
IDH1 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
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
PDB

GoogleScholar
UniChem
US Patent
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
IDH1 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)
PDB

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UniChem
US Patent
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
IDH1 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)
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 US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
IDH1 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
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
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 US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
IDH1 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
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
PDB

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UniChem
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
IDH1 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)
PDB

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UniChem
US Patent
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
IDH1 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
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
PDB

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US Patent
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
IDH1 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
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
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 US10399972 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q2V
More data for this
Ligand-Target Pair
IDH1 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
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
PDB

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US Patent
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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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US Patent
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
IDH1 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
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-
PDB

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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
IDH1 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
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+
PDB

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US Patent
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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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)
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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)
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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

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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
IDH1 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
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
PDB

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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
IDH1 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
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-
PDB

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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
IDH1 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)
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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
PDB

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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
IDH1 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
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

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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
IDH1 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
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

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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
IDH1 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
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

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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
IDH1 R132H


(Homo sapiens (Human))
BDBM412580
PNG
(US10399972, Example 71)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cc(Cl)cnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2
Show InChI InChI=1S/C28H35ClN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18?,22-,23-,24-/m0/s1
PDB

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n/an/a 30n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412571
PNG
(US10399972, Example 62 | [9-fluoro-8-(2-oxa-5-azab...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-11-30-27(19)31-24-12-23(29)25(13-26(24)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?
PDB

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n/an/a 35.2n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412522
PNG
(US10399972, Example 13 | US10399972, Example 14 | ...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?
PDB

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n/an/a 35.5n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412546
PNG
((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1
Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1
PDB

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n/an/a 36n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412546
PNG
((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1
Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1
PDB

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n/an/a 36.9n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412522
PNG
(US10399972, Example 13 | US10399972, Example 14 | ...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?
PDB

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n/an/a 44.3n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412573
PNG
(US10399972, Example 64)
Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)N1C[C@@H]2C[C@H]1CO2
Show InChI InChI=1S/C26H31FN4O4/c1-15(2)35-18-5-6-24(34-14-18)26(32)31-11-16-4-3-7-28-25(16)29-21-9-20(27)22(10-23(21)31)30-12-19-8-17(30)13-33-19/h3-4,7,9-10,15,17-19,24H,5-6,8,11-14H2,1-2H3,(H,28,29)/t17-,18-,19-,24+/m0/s1
PDB

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n/an/a 46.3n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412570
PNG
((trans-4-isopropoxycyclohexyl){7- methyl-8-[(1R,4R...)
Show SMILES CC(C)OC1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(N3C[C@H]4CC[C@@H]3CO4)c(C)c12
Show InChI InChI=1S/C29H38N4O3/c1-18(2)36-23-9-6-20(7-10-23)29(34)33-15-21-5-4-14-30-28(21)31-25-12-13-26(19(3)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
PDB

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n/an/a 54.1n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412572
PNG
(US10399972, Example 63 | [7-fluoro-8-(2-oxa-5-azab...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(N3CC4CCC3CO4)c(F)c12
Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-13-30-27(19)31-23-11-12-24(25(29)26(23)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?
PDB

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n/an/a 57n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412568
PNG
((trans-4-isopropoxycyclohexyl){7-methyl-8-[(1S,4S)...)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(N3C[C@@H]4CC[C@H]3CO4)c(C)c12
Show InChI InChI=1S/C29H38N4O3/c1-18(2)36-23-9-6-20(7-10-23)29(34)33-15-21-5-4-14-30-28(21)31-25-12-13-26(19(3)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
PDB

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n/an/a 58.7n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412575
PNG
(US10399972, Example 66)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1C(C)c2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C27H36N4O3/c1-18(2)34-22-9-6-20(7-10-22)27(32)31-19(3)23-5-4-12-28-26(23)29-24-11-8-21(17-25(24)31)30-13-15-33-16-14-30/h4-5,8,11-12,17-20,22H,6-7,9-10,13-16H2,1-3H3,(H,28,29)/t19?,20-,22-
PDB

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n/an/a 71.9n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412524
PNG
((8-((1R,5S)-3,9-dioxa-7- azabicyclo[3.3.1]nonan-7-...)
Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1CC2COCC(C1)O2
Show InChI InChI=1S/C26H29F4N5O3/c27-18-7-17-10-35(25(36)16-3-5-33(6-4-16)15-26(28,29)30)23-8-19(1-2-22(23)32-24(17)31-9-18)34-11-20-13-37-14-21(12-34)38-20/h1-2,7-9,16,20-21H,3-6,10-15H2,(H,31,32)
PDB

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n/an/a 83.4n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412552
PNG
((8-(2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-3- fluor...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2
Show InChI InChI=1S/C26H32FN5O4S/c1-2-37(34,35)30-9-7-17(8-10-30)26(33)32-14-18-11-19(27)13-28-25(18)29-23-6-4-20(12-24(23)32)31-15-22-5-3-21(31)16-36-22/h4,6,11-13,17,21-22H,2-3,5,7-10,14-16H2,1H3,(H,28,29)
PDB

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n/an/a 87n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412578
PNG
(US10399972, Example 69)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cc(C)cnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2
Show InChI InChI=1S/C29H38N4O3/c1-18(2)36-24-8-4-20(5-9-24)29(34)33-15-21-12-19(3)14-30-28(21)31-26-11-7-22(13-27(26)33)32-16-25-10-6-23(32)17-35-25/h7,11-14,18,20,23-25H,4-6,8-10,15-17H2,1-3H3,(H,30,31)/t20?,23-,24-,25-/m0/s1
PDB

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n/an/a 103n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412574
PNG
(US10399972, Example 65)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1C(C)c2cccnc2Nc2ccc(Cl)cc12
Show InChI InChI=1S/C23H28ClN3O2/c1-14(2)29-18-9-6-16(7-10-18)23(28)27-15(3)19-5-4-12-25-22(19)26-20-11-8-17(24)13-21(20)27/h4-5,8,11-16,18H,6-7,9-10H2,1-3H3,(H,25,26)/t15?,16?,18-
PDB

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n/an/a 106n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412577
PNG
(US10399972, Example 68)
Show SMILES COc1ccc2Nc3ncccc3C(C)N(C(=O)[C@H]3CC[C@@H](CC3)OC(C)C)c2c1
Show InChI InChI=1S/C24H31N3O3/c1-15(2)30-18-9-7-17(8-10-18)24(28)27-16(3)20-6-5-13-25-23(20)26-21-12-11-19(29-4)14-22(21)27/h5-6,11-18H,7-10H2,1-4H3,(H,25,26)/t16?,17-,18-
PDB

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n/an/a 112n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412581
PNG
((3,9-Difluoro-5,11-dihydro-6H-benzo[b]pyrido[2,3-e...)
Show SMILES Fc1ccc2N(Cc3cc(F)cnc3Nc2c1)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C20H19F5N4O/c21-14-1-2-17-16(8-14)27-18-13(7-15(22)9-26-18)10-29(17)19(30)12-3-5-28(6-4-12)11-20(23,24)25/h1-2,7-9,12H,3-6,10-11H2,(H,26,27)
PDB

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n/an/a 160n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412583
PNG
(US10399972, Example 74)
Show SMILES Fc1ccc2N(Cc3cccnc3Nc2c1)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C20H20F4N4O/c21-15-3-4-17-16(10-15)26-18-14(2-1-7-25-18)11-28(17)19(29)13-5-8-27(9-6-13)12-20(22,23)24/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,25,26)
PDB

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n/an/a 174n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412576
PNG
(US10399972, Example 67)
Show SMILES COc1ccc2Nc3ncccc3C(C)N(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1
Show InChI InChI=1S/C22H25F3N4O2/c1-14-17-4-3-9-26-20(17)27-18-6-5-16(31-2)12-19(18)29(14)21(30)15-7-10-28(11-8-15)13-22(23,24)25/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,26,27)
PDB

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n/an/a 215n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM412579
PNG
(US10399972, Example 70)
Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cc(cnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2)S(C)(=O)=O
Show InChI InChI=1S/C29H38N4O5S/c1-18(2)38-23-8-4-19(5-9-23)29(34)33-15-20-12-25(39(3,35)36)14-30-28(20)31-26-11-7-21(13-27(26)33)32-16-24-10-6-22(32)17-37-24/h7,11-14,18-19,22-24H,4-6,8-10,15-17H2,1-3H3,(H,30,31)/t19?,22-,23-,24-/m0/s1
PDB

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n/an/a 5.75E+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
* indicates data uncertainty>20%