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Compile Data Set for Download or QSAR

Found 1674 hits of ph data with Target = 'IDH1 R132H'   
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 R132H


(Homo sapiens (human))
BDBM280163
PNG
(US10028961, Compound 316 | US10172864, Compound 31...)
Show SMILES Cn1c(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc2ccccc12
Show InChI InChI=1S/C23H20F5N7/c1-35-16-7-3-2-5-13(16)11-18(35)31-21-33-19(15-6-4-8-17(30-15)23(26,27)28)32-20(34-21)29-14-9-10-22(24,25)12-14/h2-8,11,14H,9-10,12H2,1H3,(H2,29,31,32,33,34)
PDB

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n/an/a>1.00E+3n/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 R132H


(Homo sapiens (human))
BDBM280164
PNG
(US10028961, Compound 317 | US10172864, Compound 31...)
Show SMILES Cc1nc(c[nH]1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H17F4N7/c1-7-20-6-10(21-7)11-24-12(22-8-2-14(16,17)3-8)26-13(25-11)23-9-4-15(18,19)5-9/h6,8-9H,2-5H2,1H3,(H,20,21)(H2,22,23,24,25,26)
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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 R132H


(Homo sapiens (human))
BDBM280165
PNG
(US10028961, Compound 318 | US10172864, Compound 31...)
Show SMILES FC(F)(F)c1ccnc(c1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H23F7N6/c22-19(23)6-1-13(2-7-19)30-17-32-16(15-11-12(5-10-29-15)21(26,27)28)33-18(34-17)31-14-3-8-20(24,25)9-4-14/h5,10-11,13-14H,1-4,6-9H2,(H2,30,31,32,33,34)
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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 R132H


(Homo sapiens (human))
BDBM280166
PNG
(US10028961, Compound 319 | US10172864, Compound 31...)
Show SMILES Cc1nc(c[nH]1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C17H21F4N7/c1-9-22-8-12(23-9)13-26-14(24-10-2-4-16(18,19)6-10)28-15(27-13)25-11-3-5-17(20,21)7-11/h8,10-11H,2-7H2,1H3,(H,22,23)(H2,24,25,26,27,28)
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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 R132H


(Homo sapiens (human))
BDBM280167
PNG
(US10028961, Compound 320 | US10172864, Compound 32...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(c1)C#N)C1CC1
Show InChI InChI=1S/C20H24N6/c1-12(15-6-7-15)22-19-24-18(17-5-3-4-14(10-17)11-21)25-20(26-19)23-13(2)16-8-9-16/h3-5,10,12-13,15-16H,6-9H2,1-2H3,(H2,22,23,24,25,26)/t12-,13-/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 R132H


(Homo sapiens (human))
BDBM280168
PNG
(US10028961, Compound 321 | US10172864, Compound 32...)
Show SMILES COc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H25F5N6O/c1-33-15-3-2-14(22)16(29-15)17-30-18(27-12-4-8-20(23,24)9-5-12)32-19(31-17)28-13-6-10-21(25,26)11-7-13/h2-3,12-13H,4-11H2,1H3,(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 R132H


(Homo sapiens (human))
BDBM280169
PNG
(US10028961, Compound 322 | US10172864, Compound 32...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(OC(F)(F)F)c1)C1CC1
Show InChI InChI=1S/C20H24F3N5O/c1-11(13-6-7-13)24-18-26-17(27-19(28-18)25-12(2)14-8-9-14)15-4-3-5-16(10-15)29-20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,26,27,28)/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 R132H


(Homo sapiens (human))
BDBM280170
PNG
(US10028961, Compound 323 | US10172864, Compound 32...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1ccnc(c1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C19H23F3N6/c1-10(12-3-4-12)24-17-26-16(14-7-8-23-15(9-14)19(20,21)22)27-18(28-17)25-11(2)13-5-6-13/h7-13H,3-6H2,1-2H3,(H2,24,25,26,27,28)/t10-,11-/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 R132H


(Homo sapiens (human))
BDBM280171
PNG
(US10028961, Compound 324 | US10172864, Compound 32...)
Show SMILES Cc1nc(co1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H24F4N6O/c1-11-24-14(10-30-11)15-27-16(25-12-2-6-18(20,21)7-3-12)29-17(28-15)26-13-4-8-19(22,23)9-5-13/h10,12-13H,2-9H2,1H3,(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 R132H


(Homo sapiens (human))
BDBM280172
PNG
(US10028961, Compound 325 | US10172864, Compound 32...)
Show SMILES CC(C)(O)CNc1nc(Nc2cc(F)cc(F)c2)nc(n1)-c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H16F5N7O/c1-17(2,31)8-25-15-28-14(13-24-4-3-12(27-13)18(21,22)23)29-16(30-15)26-11-6-9(19)5-10(20)7-11/h3-7,31H,8H2,1-2H3,(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 R132H


(Homo sapiens (human))
BDBM279946
PNG
(US10028961, Compound 326 | US10028961, Compound 96...)
Show SMILES CN1CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H22F5N7/c1-31-8-6-12(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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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 R132H


(Homo sapiens (human))
BDBM280174
PNG
(US10028961, Compound 327 | US10172864, Compound 32...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(O)n1)C1CC1
Show InChI InChI=1S/C18H24N6O/c1-10(12-6-7-12)19-17-22-16(14-4-3-5-15(25)21-14)23-18(24-17)20-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H,21,25)(H2,19,20,22,23,24)/t10-,11-/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 R132H


(Homo sapiens (human))
BDBM280175
PNG
(US10028961, Compound 328 | US10172864, Compound 32...)
Show SMILES Cc1nsc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C18H23F4N7S/c1-10-23-14(30-29-10)13-26-15(24-11-2-6-17(19,20)7-3-11)28-16(27-13)25-12-4-8-18(21,22)9-5-12/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28)
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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 R132H


(Homo sapiens (human))
BDBM280176
PNG
(US10028961, Compound 329 | US10172864, Compound 32...)
Show SMILES Cc1cc(no1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H24F4N6O/c1-11-10-14(29-30-11)15-26-16(24-12-2-6-18(20,21)7-3-12)28-17(27-15)25-13-4-8-19(22,23)9-5-13/h10,12-13H,2-9H2,1H3,(H2,24,25,26,27,28)
PDB

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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 R132H


(Homo sapiens (human))
BDBM280177
PNG
(US10028961, Compound 330 | US10172864, Compound 33...)
Show SMILES FC1(F)CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1ccn[nH]1
Show InChI InChI=1S/C18H23F4N7/c19-17(20)6-1-11(2-7-17)24-15-26-14(13-5-10-23-29-13)27-16(28-15)25-12-3-8-18(21,22)9-4-12/h5,10-12H,1-4,6-9H2,(H,23,29)(H2,24,25,26,27,28)
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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 R132H


(Homo sapiens (human))
BDBM280178
PNG
(US10028961, Compound 331 | US10172864, Compound 33...)
Show SMILES CC(CN1CCCCC1)Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H30F3N7/c1-14(13-32-11-4-3-5-12-32)26-20-29-19(17-7-6-8-18(28-17)22(23,24)25)30-21(31-20)27-15(2)16-9-10-16/h6-8,14-16H,3-5,9-13H2,1-2H3,(H2,26,27,29,30,31)/t14?,15-/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 R132H


(Homo sapiens (human))
BDBM280179
PNG
(US10028961, Compound 332 | US10172864, Compound 33...)
Show SMILES Cc1nc(c[nH]1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H25F4N7/c1-11-24-10-14(25-11)15-28-16(26-12-2-6-18(20,21)7-3-12)30-17(29-15)27-13-4-8-19(22,23)9-5-13/h10,12-13H,2-9H2,1H3,(H,24,25)(H2,26,27,28,29,30)
PDB

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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 R132H


(Homo sapiens (human))
BDBM280180
PNG
(US10028961, Compound 333 | US10172864, Compound 33...)
Show SMILES FC1(F)CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C23H25F4N7S/c24-22(25)10-6-15(7-11-22)28-20-31-18(19-30-17(34-35-19)14-4-2-1-3-5-14)32-21(33-20)29-16-8-12-23(26,27)13-9-16/h1-5,15-16H,6-13H2,(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 R132H


(Homo sapiens (human))
BDBM280255
PNG
(US10028961, Compound 414 | US10172864, Compound 41...)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/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 R132H


(Homo sapiens (human))
BDBM280257
PNG
(US10028961, Compound 416 | US10172864, Compound 41...)
Show SMILES C[C@H](Nc1cc(N[C@@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/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 R132H


(Homo sapiens (human))
BDBM280259
PNG
(US10028961, Compound 418)
Show SMILES CC(Nc1cc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C18H19ClF5N5/c1-10(18(22,23)24)25-14-9-15(26-11-5-7-17(20,21)8-6-11)29-16(28-14)12-3-2-4-13(19)27-12/h2-4,9-11H,5-8H2,1H3,(H2,25,26,28,29)
PDB

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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 R132H


(Homo sapiens (human))
BDBM280262
PNG
(US10028961, Compound 421 | US10172864, Compound 42...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)cc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H23F7N6/c22-19(23)5-1-12(2-6-19)30-16-9-17(31-13-3-7-20(24,25)8-4-13)34-18(33-16)14-10-29-11-15(32-14)21(26,27)28/h9-13H,1-8H2,(H2,30,31,33,34)
PDB

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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 R132H


(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 R132H


(Homo sapiens (human))
BDBM279963
PNG
(US10028961, Compound 116 | US10172864, Compound 11...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C19H14F8N8/c20-17(21)3-1-10(6-17)31-16-34-14(11-7-28-8-13(32-11)19(25,26)27)33-15(35-16)30-9-2-4-29-12(5-9)18(22,23)24/h2,4-5,7-8,10H,1,3,6H2,(H2,29,30,31,33,34,35)/t10-/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 R132H


(Homo sapiens (human))
BDBM280099
PNG
(US10028961, Compound 252 | US10172864, Compound 25...)
Show SMILES FC(F)(F)Oc1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6O/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)33-19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(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 R132H


(Homo sapiens (human))
BDBM280100
PNG
(US10028961, Compound 253 | US10172864, Compound 25...)
Show SMILES CC(Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C19H15F5N8/c1-10(9-25)27-16-30-15(12-4-3-5-13(29-12)19(22,23)24)31-17(32-16)28-11-6-7-26-14(8-11)18(2,20)21/h3-8,10H,1-2H3,(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 R132H


(Homo sapiens (human))
BDBM280101
PNG
(US10028961, Compound 254 | US10172864, Compound 25...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3cc(Br)cc(Br)c3C2)n1
Show InChI InChI=1S/C23H19Br2F5N6/c24-12-6-11-7-14(9-15(11)16(25)8-12)32-21-35-19(17-2-1-3-18(33-17)23(28,29)30)34-20(36-21)31-13-4-5-22(26,27)10-13/h1-3,6,8,13-14H,4-5,7,9-10H2,(H2,31,32,34,35,36)
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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 R132H


(Homo sapiens (human))
BDBM280102
PNG
(US10028961, Compound 255 | US10172864, Compound 25...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCOCC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H23F5N6O/c21-19(22)8-4-12(5-9-19)26-17-29-16(14-2-1-3-15(28-14)20(23,24)25)30-18(31-17)27-13-6-10-32-11-7-13/h1-3,12-13H,4-11H2,(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 R132H


(Homo sapiens (human))
BDBM280103
PNG
(US10028961, Compound 256 | US10172864, Compound 25...)
Show SMILES FC(F)(F)c1ccnc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C16H14F7N7/c17-14(18)3-7(4-14)25-12-28-11(10-24-2-1-9(27-10)16(21,22)23)29-13(30-12)26-8-5-15(19,20)6-8/h1-2,7-8H,3-6H2,(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 R132H


(Homo sapiens (human))
BDBM280104
PNG
(US10028961, Compound 257 | US10172864, Compound 25...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC3(C2)CC(F)(F)C3)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C22H17F8N7/c23-20(24)9-19(10-20)7-12(8-19)33-18-36-16(13-2-1-3-14(34-13)21(25,26)27)35-17(37-18)32-11-4-5-31-15(6-11)22(28,29)30/h1-6,12H,7-10H2,(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 R132H


(Homo sapiens (human))
BDBM280105
PNG
(US10028961, Compound 258 | US10172864, Compound 25...)
Show SMILES FC1(F)CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C1CC1
Show InChI InChI=1S/C21H24F4N6/c22-20(23)8-6-13(10-20)26-18-29-17(16-3-1-2-15(28-16)12-4-5-12)30-19(31-18)27-14-7-9-21(24,25)11-14/h1-3,12-14H,4-11H2,(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 R132H


(Homo sapiens (human))
BDBM280106
PNG
(US10028961, Compound 259 | US10172864, Compound 25...)
Show SMILES CC(C)(O)CNc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N8O/c1-20(2,34)12-28-18-31-17(14-4-3-5-15(30-14)22(23,24)25)32-19(33-18)29-13-6-9-27-16(10-13)21(11-26)7-8-21/h3-6,9-10,34H,7-8,12H2,1-2H3,(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 R132H


(Homo sapiens (human))
BDBM280107
PNG
(US10028961, Compound 260 | US10172864, Compound 26...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2nc(F)ccc2F)c1
Show InChI InChI=1S/C20H16F6N6/c21-10-7-11(22)9-13(8-10)28-19-31-17(16-14(23)1-2-15(24)29-16)30-18(32-19)27-12-3-5-20(25,26)6-4-12/h1-2,7-9,12H,3-6H2,(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 R132H


(Homo sapiens (human))
BDBM280108
PNG
(US10028961, Compound 261 | US10172864, Compound 26...)
Show SMILES FC(F)(F)c1ccnc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1
Show InChI InChI=1S/C22H18F5N9/c23-21(24)4-1-13(10-21)32-19-35-17(16-30-8-3-14(33-16)22(25,26)27)34-18(36-19)31-12-2-7-29-15(9-12)20(11-28)5-6-20/h2-3,7-9,13H,1,4-6,10H2,(H2,29,31,32,34,35,36)
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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 R132H


(Homo sapiens (human))
BDBM280109
PNG
(US10028961, Compound 262 | US10172864, Compound 26...)
Show SMILES C[C@@H](Nc1nc(NCC(C)(C)C#N)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C19H22F3N7/c1-11(12-7-8-12)25-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)24-10-18(2,3)9-23/h4-6,11-12H,7-8,10H2,1-3H3,(H2,24,25,27,28,29)/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 R132H


(Homo sapiens (human))
BDBM280110
PNG
(US10028961, Compound 263 | US10172864, Compound 26...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCN(C2)C(=O)c2ccccc2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C25H24F5N7O/c26-24(27)11-9-16(13-24)31-22-34-20(18-7-4-8-19(33-18)25(28,29)30)35-23(36-22)32-17-10-12-37(14-17)21(38)15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H2,31,32,34,35,36)
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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 R132H


(Homo sapiens (human))
BDBM280111
PNG
(US10028961, Compound 264 | US10172864, Compound 26...)
Show SMILES CC(C)(O)CNc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H21F5N6O/c1-16(2,30)9-24-14-27-13(11-4-3-5-12(26-11)18(21,22)23)28-15(29-14)25-10-6-7-17(19,20)8-10/h3-5,10,30H,6-9H2,1-2H3,(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 R132H


(Homo sapiens (human))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(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 R132H


(Homo sapiens (human))
BDBM280113
PNG
(US10028961, Compound 266 | US10172864, Compound 26...)
Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C21H26F5N7O2S/c1-36(34,35)33-11-7-14(8-12-33)28-19-31-17(15-3-2-4-16(29-15)21(24,25)26)30-18(32-19)27-13-5-9-20(22,23)10-6-13/h2-4,13-14H,5-12H2,1H3,(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 R132H


(Homo sapiens (human))
BDBM280114
PNG
(US10028961, Compound 267 | US10172864, Compound 26...)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
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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 R132H


(Homo sapiens (human))
BDBM280115
PNG
(US10028961, Compound 268 | US10172864, Compound 26...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/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 R132H


(Homo sapiens (human))
BDBM280116
PNG
(US10028961, Compound 269 | US10172864, Compound 26...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C#N)C1CC1
Show InChI InChI=1S/C19H23N7/c1-11(13-6-7-13)21-18-24-17(16-5-3-4-15(10-20)23-16)25-19(26-18)22-12(2)14-8-9-14/h3-5,11-14H,6-9H2,1-2H3,(H2,21,22,24,25,26)/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 R132H


(Homo sapiens (human))
BDBM280117
PNG
(US10028961, Compound 270 | US10172864, Compound 27...)
Show SMILES FC(F)(F)c1nccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H22F7N7/c21-18(22)6-1-11(2-7-18)29-16-32-14(13-5-10-28-15(31-13)20(25,26)27)33-17(34-16)30-12-3-8-19(23,24)9-4-12/h5,10-12H,1-4,6-9H2,(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 R132H


(Homo sapiens (human))
BDBM280118
PNG
(US10028961, Compound 271 | US10172864, Compound 27...)
Show SMILES CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C16H17ClN8/c1-10(7-8-18)20-15-23-14(12-5-4-6-13(17)22-12)24-16(25-15)21-11(2)9-19-3/h4-6,10-11H,7,9H2,1-2H3,(H2,20,21,23,24,25)
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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 R132H


(Homo sapiens (human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
PDB

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UniChem
US Patent
n/an/a 550n/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 R132H


(Homo sapiens (human))
BDBM280120
PNG
(US10028961, Compound 273 | US10172864, Compound 27...)
Show SMILES CC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H26F5N7O/c1-13(35)34-11-7-15(8-12-34)29-20-32-18(16-3-2-4-17(30-16)22(25,26)27)31-19(33-20)28-14-5-9-21(23,24)10-6-14/h2-4,14-15H,5-12H2,1H3,(H2,28,29,31,32,33)
PDB

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n/an/a 550n/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 R132H


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
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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 R132H


(Homo sapiens (human))
BDBM280122
PNG
(US10028961, Compound 275 | US10172864, Compound 27...)
Show SMILES Cn1cc(c(n1)C(F)(F)F)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H24F7N7/c1-34-10-13(14(33-34)20(25,26)27)15-30-16(28-11-2-6-18(21,22)7-3-11)32-17(31-15)29-12-4-8-19(23,24)9-5-12/h10-12H,2-9H2,1H3,(H2,28,29,30,31,32)
PDB

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n/an/a 550n/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 R132H


(Homo sapiens (human))
BDBM280123
PNG
(US10028961, Compound 276 | US10172864, Compound 27...)
Show SMILES Fc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H22F6N6/c21-13-1-2-14(22)29-15(13)16-30-17(27-11-3-7-19(23,24)8-4-11)32-18(31-16)28-12-5-9-20(25,26)10-6-12/h1-2,11-12H,3-10H2,(H2,27,28,30,31,32)
PDB

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n/an/a 550n/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 R132H


(Homo sapiens (human))
BDBM280124
PNG
(US10028961, Compound 277 | US10172864, Compound 27...)
Show SMILES FC(F)(F)Oc1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C17H15F7N6O/c18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)31-17(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)
PDB

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AffyNet 
PC cid
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US Patent
n/an/a 550n/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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