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Compile Data Set for Download or QSAR

Found 331 hits of ph data 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))
BDBM280094
PNG
(US10028961, Compound 247 | US10172864, Compound 24...)
Show SMILES CC(C)(Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C20H17F5N8/c1-18(2,10-26)33-17-31-15(12-5-4-6-13(29-12)20(23,24)25)30-16(32-17)28-11-7-8-27-14(9-11)19(3,21)22/h4-9H,1-3H3,(H2,27,28,30,31,32,33)
PDB

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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))
BDBM280095
PNG
(US10028961, Compound 248 | US10172864, Compound 24...)
Show SMILES CC(C)(O)CNc1nc(Nc2cccc(Cl)c2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H18ClF3N6O/c1-18(2,30)10-24-16-27-15(13-7-4-8-14(26-13)19(21,22)23)28-17(29-16)25-12-6-3-5-11(20)9-12/h3-9,30H,10H2,1-2H3,(H2,24,25,27,28,29)
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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 R132C


(Homo sapiens (human))
BDBM280097
PNG
(US10028961, Compound 250 | US10172864, Compound 25...)
Show SMILES CC(CC#N)Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H17F5N8/c1-11(6-8-26)28-17-31-16(13-4-3-5-14(30-13)20(23,24)25)32-18(33-17)29-12-7-9-27-15(10-12)19(2,21)22/h3-5,7,9-11H,6H2,1-2H3,(H2,27,28,29,31,32,33)
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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 R132C


(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)
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 R132C


(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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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 R132C


(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 R132C


(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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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))
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 R132C


(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)
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 R132C


(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)
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 R132C


(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 R132C


(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)
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 R132C


(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)
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 R132C


(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 R132C


(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)
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 R132C


(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 R132C


(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 R132C


(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 R132C


(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+
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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))
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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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))
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)
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 R132C


(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)
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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 R132C


(Homo sapiens (human))
BDBM280126
PNG
(US10028961, Compound 279 | US10172864, Compound 27...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-n1cc(I)cn1)C1CC1
Show InChI InChI=1S/C16H22IN7/c1-9(11-3-4-11)19-14-21-15(20-10(2)12-5-6-12)23-16(22-14)24-8-13(17)7-18-24/h7-12H,3-6H2,1-2H3,(H2,19,20,21,22,23)/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))
BDBM280127
PNG
(US10028961, Compound 280 | US10172864, Compound 28...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCN(Cc3ccccc3)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C25H26F5N7/c26-24(27)11-9-17(13-24)31-22-34-21(19-7-4-8-20(33-19)25(28,29)30)35-23(36-22)32-18-10-12-37(15-18)14-16-5-2-1-3-6-16/h1-8,17-18H,9-15H2,(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 R132C


(Homo sapiens (human))
BDBM280136
PNG
(US10028961, Compound 289 | US10172864, Compound 28...)
Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H19F5N8/c1-17(2,3)32-16-30-14(13-26-8-6-11(28-13)19(22,23)24)29-15(31-16)27-10-5-7-25-12(9-10)18(4,20)21/h5-9H,1-4H3,(H2,25,27,29,30,31,32)
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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))
BDBM280140
PNG
(US10028961, Compound 293 | US10172864, Compound 29...)
Show SMILES FC(F)(F)c1ccnc(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)29-16-32-15(14-28-10-5-13(31-14)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 R132C


(Homo sapiens (human))
BDBM280143
PNG
(US10028961, Compound 296 | US10172864, Compound 29...)
Show SMILES FC(F)(F)Oc1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H23F7N6O/c22-19(23)8-4-12(5-9-19)29-17-32-16(14-2-1-3-15(31-14)35-21(26,27)28)33-18(34-17)30-13-6-10-20(24,25)11-7-13/h1-3,12-13H,4-11H2,(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))
BDBM280144
PNG
(US10028961, Compound 297 | US10172864, Compound 29...)
Show SMILES FC(F)(F)c1n[nH]cc1-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H22F7N7/c20-17(21)5-1-10(2-6-17)28-15-30-14(12-9-27-33-13(12)19(24,25)26)31-16(32-15)29-11-3-7-18(22,23)8-4-11/h9-11H,1-8H2,(H,27,33)(H2,28,29,30,31,32)
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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))
BDBM280145
PNG
(US10028961, Compound 298 | US10172864, Compound 29...)
Show SMILES CC(C)Nc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H17F5N8/c1-9(2)26-15-29-14(13-25-7-5-11(28-13)18(21,22)23)30-16(31-15)27-10-4-6-24-12(8-10)17(3,19)20/h4-9H,1-3H3,(H2,24,26,27,29,30,31)
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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))
BDBM280148
PNG
(US10028961, Compound 301 | US10172864, Compound 30...)
Show SMILES Cc1nc(co1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H16F4N6O/c1-7-20-10(6-26-7)11-23-12(21-8-2-14(16,17)3-8)25-13(24-11)22-9-4-15(18,19)5-9/h6,8-9H,2-5H2,1H3,(H2,21,22,23,24,25)
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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 R132C


(Homo sapiens (human))
BDBM280149
PNG
(US10028961, Compound 302 | US10172864, Compound 30...)
Show SMILES FC1(F)CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-n1cc(Cl)cn1
Show InChI InChI=1S/C18H22ClF4N7/c19-11-9-24-30(10-11)16-28-14(25-12-1-5-17(20,21)6-2-12)27-15(29-16)26-13-3-7-18(22,23)8-4-13/h9-10,12-13H,1-8H2,(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))
BDBM280158
PNG
(US10028961, Compound 311 | US10172864, Compound 31...)
Show SMILES Cc1cc(no1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C15H16F4N6O/c1-7-2-10(25-26-7)11-22-12(20-8-3-14(16,17)4-8)24-13(23-11)21-9-5-15(18,19)6-9/h2,8-9H,3-6H2,1H3,(H2,20,21,22,23,24)
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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))
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 R132C


(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 R132C


(Homo sapiens (human))
BDBM279905
PNG
(US10028961, Compound 52 | US10172864, Compound 52)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCOC2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C18H19F5N6O/c19-17(20)6-4-10(8-17)24-15-27-14(12-2-1-3-13(26-12)18(21,22)23)28-16(29-15)25-11-5-7-30-9-11/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))
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))
BDBM279908
PNG
(US10028961, Compound 55 | US10172864, Compound 55)
Show SMILES CC(=O)N1CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H22F5N7O/c1-11(33)32-8-6-13(10-32)27-18-30-16(14-3-2-4-15(28-14)20(23,24)25)29-17(31-18)26-12-5-7-19(21,22)9-12/h2-4,12-13H,5-10H2,1H3,(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))
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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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
PDB

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UniChem
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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))
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)
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 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)
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 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)
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 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)
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 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)
PDB

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US Patent
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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