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Compile Data Set for Download or QSAR

Found 421 hits Enz. Inhib. hit(s) with Target = 'IDH1 R132C'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132C


(Homo sapiens (human))
BDBM279909
PNG
(US10028961, Compound 56 | US10172864, Compound 56)
Show SMILES CS(=O)(=O)N1CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H22F5N7O2S/c1-34(32,33)31-8-6-12(10-31)26-17-29-15(13-3-2-4-14(27-13)19(22,23)24)28-16(30-17)25-11-5-7-18(20,21)9-11/h2-4,11-12H,5-10H2,1H3,(H2,25,26,28,29,30)
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n/an/a<50n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279910
PNG
(US10028961, Compound 57 | US10028961, Compound 92 ...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccnc1)C1CC1
Show InChI InChI=1S/C18H24N6/c1-11(13-5-6-13)20-17-22-16(15-4-3-9-19-10-15)23-18(24-17)21-12(2)14-7-8-14/h3-4,9-14H,5-8H2,1-2H3,(H2,20,21,22,23,24)/t11-,12-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279911
PNG
(US10028961, Compound 58 | US10172864, Compound 58)
Show SMILES C[C@@H](Nc1nc(NC2CC3(C2)CC(F)(F)C3)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C21H23F5N6/c1-11(12-5-6-12)27-17-30-16(14-3-2-4-15(29-14)21(24,25)26)31-18(32-17)28-13-7-19(8-13)9-20(22,23)10-19/h2-4,11-13H,5-10H2,1H3,(H2,27,28,30,31,32)/t11-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279906
PNG
(US10028961, Compound 53 | US10028961, Compound 90 ...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C23H28F5N7O2/c1-21(2,3)37-20(36)35-10-8-14(12-35)30-19-33-17(15-5-4-6-16(31-15)23(26,27)28)32-18(34-19)29-13-7-9-22(24,25)11-13/h4-6,13-14H,7-12H2,1-3H3,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279907
PNG
(US10028961, Compound 54 | US10028961, Compound 91 ...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCNC2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C18H20F5N7/c19-17(20)6-4-10(8-17)25-15-28-14(12-2-1-3-13(27-12)18(21,22)23)29-16(30-15)26-11-5-7-24-9-11/h1-3,10-11,24H,4-9H2,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279910
PNG
(US10028961, Compound 57 | US10028961, Compound 92 ...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccnc1)C1CC1
Show InChI InChI=1S/C18H24N6/c1-11(13-5-6-13)20-17-22-16(15-4-3-9-19-10-15)23-18(24-17)21-12(2)14-7-8-14/h3-4,9-14H,5-8H2,1-2H3,(H2,20,21,22,23,24)/t11-,12-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279952
PNG
(US10028961, Compound 105 | US10172864, Compound 10...)
Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C20H22F6N6/c1-18(21,22)14-4-2-3-13(29-14)15-30-16(27-11-5-7-19(23,24)9-11)32-17(31-15)28-12-6-8-20(25,26)10-12/h2-4,11-12H,5-10H2,1H3,(H2,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279957
PNG
(US10028961, Compound 110 | US10172864, Compound 11...)
Show SMILES CCC(Nc1nc(NC(CC)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1
Show InChI InChI=1S/C20H27ClN6/c1-3-14(12-8-9-12)23-19-25-18(16-6-5-7-17(21)22-16)26-20(27-19)24-15(4-2)13-10-11-13/h5-7,12-15H,3-4,8-11H2,1-2H3,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279960
PNG
(US10028961, Compound 113 | US10172864, Compound 11...)
Show SMILES FC1(F)CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C18H19ClF4N6/c19-13-3-1-2-12(26-13)14-27-15(24-10-4-6-17(20,21)8-10)29-16(28-14)25-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,24,25,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279962
PNG
(US10028961, Compound 115 | US10172864, Compound 11...)
Show SMILES FC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(Cl)n2)ccn1
Show InChI InChI=1S/C19H15ClF5N7/c20-14-3-1-2-12(29-14)15-30-16(27-10-5-7-26-13(8-10)19(23,24)25)32-17(31-15)28-11-4-6-18(21,22)9-11/h1-3,5,7-8,11H,4,6,9H2,(H2,26,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279964
PNG
(US10028961, Compound 117 | US10172864, Compound 11...)
Show SMILES CC(C)(C)Nc1nc(Nc2cccc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N7/c1-19(2,3)30-18-28-16(14-8-5-9-15(26-14)20(21,22)23)27-17(29-18)25-13-7-4-6-12(10-13)11-24/h4-10H,1-3H3,(H2,25,27,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279968
PNG
(US10028961, Compound 121 | US10172864, Compound 12...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-n1ccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C17H22F3N7/c1-9(11-3-4-11)21-14-23-15(22-10(2)12-5-6-12)25-16(24-14)27-8-7-13(26-27)17(18,19)20/h7-12H,3-6H2,1-2H3,(H2,21,22,23,24,25)/t9-,10-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279970
PNG
(US10028961, Compound 123 | US10172864, Compound 12...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)c1
Show InChI InChI=1S/C20H15F7N6/c21-10-6-11(22)8-13(7-10)29-18-32-16(14-2-1-3-15(30-14)20(25,26)27)31-17(33-18)28-12-4-5-19(23,24)9-12/h1-3,6-8,12H,4-5,9H2,(H2,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279971
PNG
(US10028961, Compound 124 | US10172864, Compound 12...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C21H15F6N7/c22-12-6-11(10-28)7-14(8-12)30-19-33-17(15-2-1-3-16(31-15)21(25,26)27)32-18(34-19)29-13-4-5-20(23,24)9-13/h1-3,6-8,13H,4-5,9H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279972
PNG
(US10028961, Compound 125 | US10172864, Compound 12...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cccc(n2)C(F)(F)F)c1
Show InChI InChI=1S/C21H17F7N6/c22-11-8-12(23)10-14(9-11)30-19-33-17(15-2-1-3-16(31-15)21(26,27)28)32-18(34-19)29-13-4-6-20(24,25)7-5-13/h1-3,8-10,13H,4-7H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279973
PNG
(US10028961, Compound 126 | US10172864, Compound 12...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H14F7N7/c16-13(17)3-7(4-13)23-10-25-11(24-8-5-14(18,19)6-8)27-12(26-10)29-2-1-9(28-29)15(20,21)22/h1-2,7-8H,3-6H2,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279974
PNG
(US10028961, Compound 127 | US10172864, Compound 12...)
Show SMILES FC1(F)CCC(C1)Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C22H19ClF2N8/c23-17-3-1-2-15(30-17)18-31-19(33-20(32-18)29-14-4-6-22(24,25)11-14)28-13-5-9-27-16(10-13)21(12-26)7-8-21/h1-3,5,9-10,14H,4,6-8,11H2,(H2,27,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279975
PNG
(US10028961, Compound 128 | US10172864, Compound 12...)
Show SMILES FC(F)(F)c1csc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(10-25-8(5-29-10)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279977
PNG
(US10028961, Compound 130 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279978
PNG
(US10028961, Compound 131 | US10172864, Compound 13...)
Show SMILES Clc1cccc(n1)-c1nc(NC(C2CC2)C2CC2)nc(NC(C2CC2)C2CC2)n1
Show InChI InChI=1S/C22H27ClN6/c23-17-3-1-2-16(24-17)20-27-21(25-18(12-4-5-12)13-6-7-13)29-22(28-20)26-19(14-8-9-14)15-10-11-15/h1-3,12-15,18-19H,4-11H2,(H2,25,26,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279981
PNG
(US10028961, Compound 134 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C20H16ClF3N8/c1-11(20(22,23)24)27-17-30-16(13-3-2-4-15(21)29-13)31-18(32-17)28-12-5-8-26-14(9-12)19(10-25)6-7-19/h2-5,8-9,11H,6-7H2,1H3,(H2,26,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279983
PNG
(US10028961, Compound 136 | US10172864, Compound 13...)
Show SMILES C[C@@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7+
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279989
PNG
(US10028961, Compound 142 | US10172864, Compound 14...)
Show SMILES C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279992
PNG
(US10028961, Compound 145 | US10172864, Compound 14...)
Show SMILES FC(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C17H16F6N6/c18-12(19)10-2-1-3-11(26-10)13-27-14(24-8-4-16(20,21)5-8)29-15(28-13)25-9-6-17(22,23)7-9/h1-3,8-9,12H,4-7H2,(H2,24,25,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279993
PNG
(US10028961, Compound 146 | US10172864, Compound 14...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C17H18F7N7/c18-15(19)4-1-9(7-15)25-12-27-13(26-10-2-5-16(20,21)8-10)29-14(28-12)31-6-3-11(30-31)17(22,23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H2,25,26,27,28,29)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279994
PNG
(US10028961, Compound 147 | US10172864, Compound 14...)
Show SMILES FC1(F)CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cncc(Cl)n1
Show InChI InChI=1S/C19H22ClF4N7/c20-14-10-25-9-13(28-14)15-29-16(26-11-1-5-18(21,22)6-2-11)31-17(30-15)27-12-3-7-19(23,24)8-4-12/h9-12H,1-8H2,(H2,26,27,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279996
PNG
(US10028961, Compound 149 | US10172864, Compound 14...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C17H15F7N6/c18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)17(22,23)24)29-14(30-13)26-9-6-16(20,21)7-9/h1-3,8-9H,4-7H2,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279998
PNG
(US10028961, Compound 151 | US10172864, Compound 15...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H19F5N8/c1-29-21(8-9-21)17-11-13(6-10-30-17)31-19-34-18(15-3-2-4-16(33-15)23(26,27)28)35-20(36-19)32-14-5-7-22(24,25)12-14/h2-4,6,10-11,14H,5,7-9,12H2,(H2,30,31,32,34,35,36)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM279999
PNG
(US10028961, Compound 152 | US10172864, Compound 15...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3ccccc3C2)n1
Show InChI InChI=1S/C23H21F5N6/c24-22(25)9-8-15(12-22)29-20-32-19(17-6-3-7-18(31-17)23(26,27)28)33-21(34-20)30-16-10-13-4-1-2-5-14(13)11-16/h1-7,15-16H,8-12H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280009
PNG
(US10028961, Compound 162 | US10172864, Compound 16...)
Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280011
PNG
(US10028961, Compound 164 | US10172864, Compound 16...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C22H17F6N7/c23-13-8-12(11-29)9-15(10-13)31-20-34-18(16-2-1-3-17(32-16)22(26,27)28)33-19(35-20)30-14-4-6-21(24,25)7-5-14/h1-3,8-10,14H,4-7H2,(H2,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280014
PNG
(US10028961, Compound 167 | US10172864, Compound 16...)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(Cl)n1)C1CC1
Show InChI InChI=1S/C22H21ClN8/c1-13(14-5-6-14)26-20-29-19(16-3-2-4-18(23)28-16)30-21(31-20)27-15-7-10-25-17(11-15)22(12-24)8-9-22/h2-4,7,10-11,13-14H,5-6,8-9H2,1H3,(H2,25,26,27,29,30,31)/t13-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280017
PNG
(US10028961, Compound 170 | US10172864, Compound 17...)
Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280023
PNG
(US10028961, Compound 176 | US10172864, Compound 17...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H22F7N7/c20-17(21)6-1-11(2-7-17)27-14-29-15(28-12-3-8-18(22,23)9-4-12)31-16(30-14)33-10-5-13(32-33)19(24,25)26/h5,10-12H,1-4,6-9H2,(H2,27,28,29,30,31)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280025
PNG
(US10028961, Compound 178 | US10172864, Compound 17...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C20H15F8N7/c21-18(22)6-4-11(9-18)31-17-34-15(12-2-1-3-13(32-12)19(23,24)25)33-16(35-17)30-10-5-7-29-14(8-10)20(26,27)28/h1-3,5,7-8,11H,4,6,9H2,(H2,29,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280028
PNG
(US10028961, Compound 181 | US10172864, Compound 18...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1
Show InChI InChI=1S/C20H15F5N8/c21-19(22)6-4-12(9-19)29-18-32-16(14-2-1-3-15(30-14)20(23,24)25)31-17(33-18)28-11-5-7-27-13(8-11)10-26/h1-3,5,7-8,12H,4,6,9H2,(H2,27,28,29,31,32,33)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280029
PNG
(US10028961, Compound 182 | US10172864, Compound 18...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3ccc(Cl)cc3C2)n1
Show InChI InChI=1S/C23H20ClF5N6/c24-14-5-4-12-9-16(10-13(12)8-14)31-21-34-19(17-2-1-3-18(32-17)23(27,28)29)33-20(35-21)30-15-6-7-22(25,26)11-15/h1-5,8,15-16H,6-7,9-11H2,(H2,30,31,33,34,35)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280034
PNG
(US10028961, Compound 187 | US10172864, Compound 18...)
Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C18H18F6N6/c1-16(19,20)12-4-2-3-11(27-12)13-28-14(25-9-5-17(21,22)6-9)30-15(29-13)26-10-7-18(23,24)8-10/h2-4,9-10H,5-8H2,1H3,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280036
PNG
(US10028961, Compound 189 | US10172864, Compound 18...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C24H21F5N8/c1-30-22(10-11-22)18-13-15(7-12-31-18)33-21-36-19(16-3-2-4-17(34-16)24(27,28)29)35-20(37-21)32-14-5-8-23(25,26)9-6-14/h2-4,7,12-14H,5-6,8-11H2,(H2,31,32,33,35,36,37)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280038
PNG
(US10028961, Compound 191 | US10172864, Compound 19...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC3(C2)CC(F)(F)C3)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C21H21F7N6/c22-19(23)5-4-11(8-19)29-16-32-15(13-2-1-3-14(31-13)21(26,27)28)33-17(34-16)30-12-6-18(7-12)9-20(24,25)10-18/h1-3,11-12H,4-10H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280039
PNG
(US10028961, Compound 192 | US10172864, Compound 19...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280040
PNG
(US10028961, Compound 193 | US10172864, Compound 19...)
Show SMILES C[C@@H](Nc1nc(NC(C2CC2)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C21H25F3N6/c1-11(12-5-6-12)25-19-28-18(15-3-2-4-16(26-15)21(22,23)24)29-20(30-19)27-17(13-7-8-13)14-9-10-14/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28,29,30)/t11-/m1/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280046
PNG
(US10028961, Compound 199 | US10172864, Compound 19...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C24H22F6N6/c25-15-6-4-13(5-7-15)14-10-17(11-14)32-22-35-20(18-2-1-3-19(33-18)24(28,29)30)34-21(36-22)31-16-8-9-23(26,27)12-16/h1-7,14,16-17H,8-12H2,(H2,31,32,34,35,36)/t14-,16?,17+
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280050
PNG
(US10028961, Compound 203 | US10172864, Compound 20...)
Show SMILES C[C@@H](Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C17H18F6N6/c1-8(10-6-7-10)24-14-27-13(11-4-3-5-12(26-11)17(21,22)23)28-15(29-14)25-9(2)16(18,19)20/h3-5,8-10H,6-7H2,1-2H3,(H2,24,25,27,28,29)/t8-,9?/m1/s1
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n/an/a<50n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280060
PNG
(US10028961, Compound 213 | US10172864, Compound 21...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1
Show InChI InChI=1S/C19H13F5N8/c20-18(21)7-12(8-18)28-17-31-15(13-2-1-3-14(29-13)19(22,23)24)30-16(32-17)27-10-4-5-26-11(6-10)9-25/h1-6,12H,7-8H2,(H2,26,27,28,30,31,32)
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n/an/a<50n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280061
PNG
(US10028961, Compound 214 | US10172864, Compound 21...)
Show SMILES CC(CC#N)Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N7/c1-10(8-9-22)23-16-26-15(13-4-3-5-14(25-13)18(19,20)21)27-17(28-16)24-11(2)12-6-7-12/h3-5,10-12H,6-8H2,1-2H3,(H2,23,24,26,27,28)/t10?,11-/m1/s1
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n/an/a<50n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280069
PNG
(US10028961, Compound 222 | US10172864, Compound 22...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCN(C2)c2ccccn2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C23H23F5N8/c24-22(25)9-7-14(12-22)30-20-33-19(16-4-3-5-17(32-16)23(26,27)28)34-21(35-20)31-15-8-11-36(13-15)18-6-1-2-10-29-18/h1-6,10,14-15H,7-9,11-13H2,(H2,30,31,33,34,35)
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n/an/a 75n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280070
PNG
(US10028961, Compound 223 | US10172864, Compound 22...)
Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H21F7N6S/c20-17(21)5-1-10(2-6-17)27-15-30-13(12-9-33-14(29-12)19(24,25)26)31-16(32-15)28-11-3-7-18(22,23)8-4-11/h9-11H,1-8H2,(H2,27,28,30,31,32)
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n/an/a 75n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280071
PNG
(US10028961, Compound 224 | US10172864, Compound 22...)
Show SMILES FC(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H24F6N6/c22-16(23)14-2-1-3-15(30-14)17-31-18(28-12-4-8-20(24,25)9-5-12)33-19(32-17)29-13-6-10-21(26,27)11-7-13/h1-3,12-13,16H,4-11H2,(H2,28,29,31,32,33)
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n/an/a<50n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
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