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Compile Data Set for Download or QSAR

Found 4891 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic'   
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))
BDBM279995
PNG
(US10028961, Compound 148 | US10172864, Compound 14...)
Show SMILES FC(F)(F)c1csc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C17H17F7N6S/c18-15(19)3-1-8(5-15)25-13-28-11(12-27-10(7-31-12)17(22,23)24)29-14(30-13)26-9-2-4-16(20,21)6-9/h7-9H,1-6H2,(H2,25,26,28,29,30)
PDB

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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 R132H


(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 R132H


(Homo sapiens (human))
BDBM279997
PNG
(US10028961, Compound 150 | US10172864, Compound 15...)
Show SMILES Fc1ccc2CC(Cc2c1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C23H20F6N6/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 R132H


(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 R132H


(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 R132H


(Homo sapiens (human))
BDBM280000
PNG
(US10028961, Compound 153 | US10172864, Compound 15...)
Show SMILES Nc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2cc(F)cc(F)c2)n1
Show InChI InChI=1S/C19H16F5N7/c20-9-5-10(21)7-12(6-9)27-18-30-16(15-13(22)1-2-14(25)28-15)29-17(31-18)26-11-3-4-19(23,24)8-11/h1-2,5-7,11H,3-4,8H2,(H2,25,28)(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))
BDBM280001
PNG
(US10028961, Compound 154 | US10172864, Compound 15...)
Show SMILES Fc1cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C20H13F6N7/c21-11-4-10(9-27)5-12(6-11)28-17-31-16(14-2-1-3-15(30-14)20(24,25)26)32-18(33-17)29-13-7-19(22,23)8-13/h1-6,13H,7-8H2,(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))
BDBM280002
PNG
(US10028961, Compound 155 | US10172864, Compound 15...)
Show SMILES CC(F)(F)c1nc(cs1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C18H20F6N6S/c1-16(19,20)13-27-11(8-31-13)12-28-14(25-9-2-4-17(21,22)6-9)30-15(29-12)26-10-3-5-18(23,24)7-10/h8-10H,2-7H2,1H3,(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))
BDBM280003
PNG
(US10028961, Compound 156 | US10172864, Compound 15...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cncc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C13H12ClF6N7/c1-5(12(15,16)17)22-10-25-9(7-3-21-4-8(14)24-7)26-11(27-10)23-6(2)13(18,19)20/h3-6H,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 R132H


(Homo sapiens (human))
BDBM280004
PNG
(US10028961, Compound 157 | US10172864, Compound 15...)
Show SMILES FC1(F)CCCC1Nc1nc(NC2CCCC2(F)F)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C18H19ClF4N6/c19-13-7-1-4-10(24-13)14-27-15(25-11-5-2-8-17(11,20)21)29-16(28-14)26-12-6-3-9-18(12,22)23/h1,4,7,11-12H,2-3,5-6,8-9H2,(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))
BDBM280005
PNG
(US10028961, Compound 158 | US10172864, Compound 15...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@H]2CCC(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)/t11-/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))
BDBM280006
PNG
(US10028961, Compound 159 | US10172864, Compound 15...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2nc(cs2)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F7N6S/c19-8-3-9(20)5-11(4-8)27-16-30-13(14-28-12(7-32-14)18(23,24)25)29-15(31-16)26-10-1-2-17(21,22)6-10/h3-5,7,10H,1-2,6H2,(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))
BDBM280007
PNG
(US10028961, Compound 160 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H22F7N7/c21-18(22)5-1-11(2-6-18)29-16-32-15(13-9-28-10-14(31-13)20(25,26)27)33-17(34-16)30-12-3-7-19(23,24)8-4-12/h9-12H,1-8H2,(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))
BDBM280008
PNG
(US10028961, Compound 161 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C16H14F7N7/c17-14(18)1-7(2-14)25-12-28-11(9-5-24-6-10(27-9)16(21,22)23)29-13(30-12)26-8-3-15(19,20)4-8/h5-8H,1-4H2,(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))
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 R132H


(Homo sapiens (human))
BDBM280010
PNG
(US10028961, Compound 163 | US10172864, Compound 16...)
Show SMILES CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)ccn1
Show InChI InChI=1S/C21H18F7N7/c1-19(22,23)15-9-11(6-8-29-15)30-17-33-16(13-3-2-4-14(32-13)21(26,27)28)34-18(35-17)31-12-5-7-20(24,25)10-12/h2-4,6,8-9,12H,5,7,10H2,1H3,(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 R132H


(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)
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))
BDBM280012
PNG
(US10028961, Compound 165 | US10172864, Compound 16...)
Show SMILES Nc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2cc(F)cc(F)c2)n1
Show InChI InChI=1S/C20H18F5N7/c21-10-7-11(22)9-13(8-10)28-19-31-17(16-14(23)1-2-15(26)29-16)30-18(32-19)27-12-3-5-20(24,25)6-4-12/h1-2,7-9,12H,3-6H2,(H2,26,29)(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 R132H


(Homo sapiens (human))
BDBM280013
PNG
(US10028961, Compound 166 | US10172864, Compound 16...)
Show SMILES COc1ccc2CC(Cc2c1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C24H23F5N6O/c1-36-17-6-5-13-9-16(10-14(13)11-17)31-22-34-20(18-3-2-4-19(32-18)24(27,28)29)33-21(35-22)30-15-7-8-23(25,26)12-15/h2-6,11,15-16H,7-10,12H2,1H3,(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 R132H


(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
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))
BDBM280015
PNG
(US10028961, Compound 168 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C22H17F5N8/c1-28-20(6-7-20)16-9-12(5-8-29-16)30-18-33-17(14-3-2-4-15(32-14)22(25,26)27)34-19(35-18)31-13-10-21(23,24)11-13/h2-5,8-9,13H,6-7,10-11H2,(H2,29,30,31,33,34,35)
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))
BDBM280016
PNG
(US10028961, Compound 169 | US10172864, Compound 16...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C20H16F5N9/c1-26-18(4-5-18)14-8-11(2-6-27-14)28-15-30-16(29-12-9-19(21,22)10-12)32-17(31-15)34-7-3-13(33-34)20(23,24)25/h2-3,6-8,12H,4-5,9-10H2,(H2,27,28,29,30,31,32)
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 R132H


(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 R132H


(Homo sapiens (human))
BDBM280018
PNG
(US10028961, Compound 171 | US10172864, Compound 17...)
Show SMILES CC(Nc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H12F9N7/c1-8(16(19,20)21)29-14-32-13(10-3-2-4-11(31-10)17(22,23)24)33-15(34-14)30-9-5-6-28-12(7-9)18(25,26)27/h2-8H,1H3,(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))
BDBM279953
PNG
(US10028961, Compound 106 | US10172864, Compound 10...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-n2ccc(n2)C(F)(F)F)c1
Show InChI InChI=1S/C17H12F7N7/c18-8-3-9(19)5-10(4-8)25-13-27-14(26-11-6-16(20,21)7-11)29-15(28-13)31-2-1-12(30-31)17(22,23)24/h1-5,11H,6-7H2,(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))
BDBM279954
PNG
(US10028961, Compound 107 | US10172864, Compound 10...)
Show SMILES CC(Nc1nc(Nc2cc(F)cc(F)c2)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H11F8N7/c1-7(15(19,20)21)25-12-27-13(26-10-5-8(17)4-9(18)6-10)29-14(28-12)31-3-2-11(30-31)16(22,23)24/h2-7H,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))
BDBM279955
PNG
(US10028961, Compound 108 | US10172864, Compound 10...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-n2ccc(n2)C(F)(F)F)c1
Show InChI InChI=1S/C18H14F7N7/c19-9-5-10(20)7-12(6-9)27-15-28-14(26-11-1-3-17(21,22)8-11)29-16(30-15)32-4-2-13(31-32)18(23,24)25/h2,4-7,11H,1,3,8H2,(H2,26,27,28,29,30)
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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 R132H


(Homo sapiens (human))
BDBM279956
PNG
(US10028961, Compound 109 | US10172864, Compound 10...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cncc(Cl)n2)c1
Show InChI InChI=1S/C18H14ClF4N7/c19-14-8-24-7-13(27-14)15-28-16(25-11-1-2-18(22,23)6-11)30-17(29-15)26-12-4-9(20)3-10(21)5-12/h3-5,7-8,11H,1-2,6H2,(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))
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 R132H


(Homo sapiens (human))
BDBM279958
PNG
(US10028961, Compound 111 | US10172864, Compound 11...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(N[C@@H]2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)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)/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))
BDBM279959
PNG
(US10028961, Compound 112 | US10172864, Compound 11...)
Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-n2ccc(n2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C19H14F6N8/c20-11-5-10(9-26)6-13(7-11)28-16-29-15(27-12-1-3-18(21,22)8-12)30-17(31-16)33-4-2-14(32-33)19(23,24)25/h2,4-7,12H,1,3,8H2,(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 R132H


(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 R132H


(Homo sapiens (human))
BDBM279961
PNG
(US10028961, Compound 114 | US10172864, Compound 11...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1csc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C13H11F9N6S/c1-4(11(14,15)16)23-9-26-7(6-3-29-8(25-6)13(20,21)22)27-10(28-9)24-5(2)12(17,18)19/h3-5H,1-2H3,(H2,23,24,26,27,28)/t4-,5-/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))
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 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))
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 R132H


(Homo sapiens (human))
BDBM279965
PNG
(US10028961, Compound 118 | US10172864, Compound 11...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(N[C@H]2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)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)/t10-,11-/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))
BDBM279966
PNG
(US10028961, Compound 119 | US10172864, Compound 11...)
Show SMILES CC(Nc1nc(Nc2cc(F)cc(c2)C#N)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H11F7N8/c1-8(16(19,20)21)26-13-28-14(27-11-5-9(7-25)4-10(18)6-11)30-15(29-13)32-3-2-12(31-32)17(22,23)24/h2-6,8H,1H3,(H2,26,27,28,29,30)
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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 R132H


(Homo sapiens (human))
BDBM279967
PNG
(US10028961, Compound 120 | US10172864, Compound 12...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2cncc(Cl)n2)c1
Show InChI InChI=1S/C17H12ClF4N7/c18-13-7-23-6-12(26-13)14-27-15(24-10-2-8(19)1-9(20)3-10)29-16(28-14)25-11-4-17(21,22)5-11/h1-3,6-7,11H,4-5H2,(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))
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 R132H


(Homo sapiens (human))
BDBM279969
PNG
(US10028961, Compound 122 | US10172864, Compound 12...)
Show SMILES Fc1cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2nc(cs2)C(F)(F)F)cc(c1)C#N
Show InChI InChI=1S/C18H11F6N7S/c19-9-1-8(6-25)2-10(3-9)26-15-29-13(14-28-12(7-32-14)18(22,23)24)30-16(31-15)27-11-4-17(20,21)5-11/h1-3,7,11H,4-5H2,(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))
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 R132H


(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 R132H


(Homo sapiens (human))
BDBM280233
PNG
(US10028961, Compound 391 | US10172864, Compound 39...)
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-/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))
BDBM280234
PNG
(US10028961, Compound 392 | US10172864, Compound 39...)
Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H15F6N9/c1-10(18(20,21)22)28-14-30-15(29-11-3-7-27-13(9-11)17(26-2)5-6-17)32-16(31-14)34-8-4-12(33-34)19(23,24)25/h3-4,7-10H,5-6H2,1H3,(H2,27,28,29,30,31,32)/t10-/m1/s1
PDB

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PC sid
UniChem
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
IDH1 R132H


(Homo sapiens (human))
BDBM280235
PNG
(US10028961, Compound 393 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1ccn(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C18H14F8N8/c19-16(20)4-1-10(8-16)29-14-30-13(28-9-2-5-27-12(7-9)18(24,25)26)31-15(32-14)34-6-3-11(33-34)17(21,22)23/h2-3,5-7,10H,1,4,8H2,(H2,27,28,29,30,31,32)/t10-/m0/s1
PDB

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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 R132H


(Homo sapiens (human))
BDBM280236
PNG
(US10028961, Compound 394 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H20F5N9/c1-29-21(7-8-21)16-10-14(4-9-31-16)33-20-36-18(15-11-30-12-17(34-15)23(26,27)28)35-19(37-20)32-13-2-5-22(24,25)6-3-13/h4,9-13H,2-3,5-8H2,(H2,31,32,33,35,36,37)
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))
BDBM280237
PNG
(US10028961, Compound 395 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C20H21F7N6/c21-18(22)7-4-11(5-8-18)28-16-31-15(13-2-1-3-14(30-13)20(25,26)27)32-17(33-16)29-12-6-9-19(23,24)10-12/h1-3,11-12H,4-10H2,(H2,28,29,31,32,33)
PDB

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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 R132H


(Homo sapiens (human))
BDBM280238
PNG
(US10028961, Compound 397)
Show SMILES CC(C)(O)CNc1nc(Nc2cc(F)cc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(C)(F)F
Show InChI InChI=1S/C21H20F6N6O/c1-19(2,34)10-28-17-31-16(14-5-4-6-15(30-14)20(3,23)24)32-18(33-17)29-13-8-11(21(25,26)27)7-12(22)9-13/h4-9,34H,10H2,1-3H3,(H2,28,29,31,32,33)
PDB

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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
IDH1 R132H


(Homo sapiens (human))
BDBM280239
PNG
(US10028961, Compound 398)
Show SMILES CC(C)(O)CNc1nc(Nc2cc(F)cc(c2)C#N)nc(n1)-c1cccc(n1)C(C)(F)F
Show InChI InChI=1S/C21H20F3N7O/c1-20(2,32)11-26-18-29-17(15-5-4-6-16(28-15)21(3,23)24)30-19(31-18)27-14-8-12(10-25)7-13(22)9-14/h4-9,32H,11H2,1-3H3,(H2,26,27,29,30,31)
PDB

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AffyNet 
PC cid
PC sid
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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
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