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Patent code US9662327

Compile Data Set for Download or QSAR

Found 402 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (human))
BDBM326874
PNG
(US9662327, Compound 460)
Show SMILES CC1(C)Cc2c(CO1)c(nc(N1CCN([C@@H](C1)C1CC1)C(=O)CCO)c2C#N)C1CC1
Show InChI InChI=1S/C24H32N4O3/c1-24(2)11-17-18(12-25)23(26-22(16-5-6-16)19(17)14-31-24)27-8-9-28(21(30)7-10-29)20(13-27)15-3-4-15/h15-16,20,29H,3-11,13-14H2,1-2H3/t20-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326912
PNG
(US9662327, Compound 498)
Show SMILES OCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CN(CCc2c1C#N)C(=O)C=C
Show InChI InChI=1S/C25H31N5O3/c1-2-22(32)28-9-7-18-19(13-26)25(27-24(17-5-6-17)20(18)14-28)29-10-11-30(23(33)8-12-31)21(15-29)16-3-4-16/h2,16-17,21,31H,1,3-12,14-15H2/t21-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326620
PNG
(US9662327, Compound 317)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CCl)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C23H31ClN4O2/c1-14(2)19-12-27(7-8-28(19)20(29)10-24)22-17(11-25)16-9-23(3,4)30-13-18(16)21(26-22)15-5-6-15/h14-15,19H,5-10,12-13H2,1-4H3/t19-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326781
PNG
(US9662327, Compound 366)
Show SMILES CC(C)Cc1c(CO)c(nc(N2CCN([C@@H](C2)C(C)C)C(=O)CCOc2ccccc2)c1C#N)C1CC1
Show InChI InChI=1S/C30H40N4O3/c1-20(2)16-24-25(17-31)30(32-29(22-10-11-22)26(24)19-35)33-13-14-34(27(18-33)21(3)4)28(36)12-15-37-23-8-6-5-7-9-23/h5-9,20-22,27,35H,10-16,18-19H2,1-4H3/t27-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326855
PNG
(US9662327, Compound 441 | US9662327, Compound 444)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H36N4O3/c1-16(2)21-14-28(9-10-29(21)22(30)8-11-31-5)24-19(13-26)18-12-25(3,4)32-15-20(18)23(27-24)17-6-7-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326865
PNG
(US9662327, Compound 451)
Show SMILES CC(C)[C@H]1CN(CCN1C(=O)CC(F)(F)F)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H31F3N4O2/c1-14(2)19-12-30(7-8-31(19)20(32)10-24(25,26)27)22-17(11-28)16-9-23(3,4)33-13-18(16)21(29-22)15-5-6-15/h14-15,19H,5-10,12-13H2,1-4H3/t19-/m1/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326866
PNG
(US9662327, Compound 452 | US9662327, Compound 476)
Show SMILES CC(C)C1CN(CCN1C(=O)CC(F)(F)F)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H31F3N4O2/c1-14(2)19-12-30(7-8-31(19)20(32)10-24(25,26)27)22-17(11-28)16-9-23(3,4)33-13-18(16)21(29-22)15-5-6-15/h14-15,19H,5-10,12-13H2,1-4H3
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326837
PNG
(US9662327, Compound 423 | US9662327, Compound 477)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CC(F)(F)F)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H31F3N4O2/c1-14(2)19-12-30(7-8-31(19)20(32)10-24(25,26)27)22-17(11-28)16-9-23(3,4)33-13-18(16)21(29-22)15-5-6-15/h14-15,19H,5-10,12-13H2,1-4H3/t19-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326901
PNG
(US9662327, Compound 487)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CCN(Cc2c1C#N)S(C)(=O)=O
Show InChI InChI=1S/C24H33N5O4S/c1-33-12-8-22(30)29-11-10-27(15-21(29)16-3-4-16)24-19(13-25)20-14-28(34(2,31)32)9-7-18(20)23(26-24)17-5-6-17/h16-17,21H,3-12,14-15H2,1-2H3/t21-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326902
PNG
(US9662327, Compound 488)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CN(CCc2c1C#N)C(=O)C#C
Show InChI InChI=1S/C26H31N5O3/c1-3-23(32)29-10-8-19-20(14-27)26(28-25(18-6-7-18)21(19)15-29)30-11-12-31(24(33)9-13-34-2)22(16-30)17-4-5-17/h1,17-18,22H,4-13,15-16H2,2H3/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326479
PNG
(US9662327, Compound 176)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)c1ccoc1C)c1nc(C(C)C)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C27H36N4O3/c1-16(2)23-14-30(9-10-31(23)26(32)19-8-11-33-18(19)5)25-21(13-28)20-12-27(6,7)34-15-22(20)24(29-25)17(3)4/h8,11,16-17,23H,9-10,12,14-15H2,1-7H3/t23-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326533
PNG
(US9662327, Compound 230)
Show SMILES CC1Cc2c(CO1)c(nc(N1CCN([C@H](C)C1)C(=O)c1ccoc1C)c2C#N)C1CC1
Show InChI InChI=1S/C24H28N4O3/c1-14-12-27(7-8-28(14)24(29)18-6-9-30-16(18)3)23-20(11-25)19-10-15(2)31-13-21(19)22(26-23)17-4-5-17/h6,9,14-15,17H,4-5,7-8,10,12-13H2,1-3H3/t14-,15?/m1/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326461
PNG
(US9662327, Compound 158 | US9662327, Compound 231)
Show SMILES CC(C)c1nc(N2CCN([C@H](C)C2)C(=O)Cc2cccs2)c(C#N)c2CC(C)(C)OCc12
Show InChI InChI=1S/C25H32N4O2S/c1-16(2)23-21-15-31-25(4,5)12-19(21)20(13-26)24(27-23)28-8-9-29(17(3)14-28)22(30)11-18-7-6-10-32-18/h6-7,10,16-17H,8-9,11-12,14-15H2,1-5H3/t17-/m1/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326568
PNG
(US9662327, Compound 265)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)Cc1cccnc1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C28H35N5O2/c1-18(2)24-16-32(10-11-33(24)25(34)12-19-6-5-9-30-15-19)27-22(14-29)21-13-28(3,4)35-17-23(21)26(31-27)20-7-8-20/h5-6,9,15,18,20,24H,7-8,10-13,16-17H2,1-4H3/t24-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326572
PNG
(US9662327, Compound 269)
Show SMILES CSCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C=N
Show InChI InChI=1S/C25H38N4O2S/c1-16(2)21-14-28(9-10-29(21)22(30)8-11-32-5)24-19(13-26)18-12-25(3,4)31-15-20(18)23(27-24)17-6-7-17/h13,16-17,21,26H,6-12,14-15H2,1-5H3/t21-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326855
PNG
(US9662327, Compound 441 | US9662327, Compound 444)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H36N4O3/c1-16(2)21-14-28(9-10-29(21)22(30)8-11-31-5)24-19(13-26)18-12-25(3,4)32-15-20(18)23(27-24)17-6-7-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326870
PNG
(US9662327, Compound 456)
Show SMILES CCOC(=O)CCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C27H38N4O4/c1-6-34-24(33)10-9-23(32)31-12-11-30(15-22(31)17(2)3)26-20(14-28)19-13-27(4,5)35-16-21(19)25(29-26)18-7-8-18/h17-18,22H,6-13,15-16H2,1-5H3/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326872
PNG
(US9662327, Compound 458)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CCC(=O)OCCO)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C27H38N4O5/c1-17(2)22-15-30(9-10-31(22)23(33)7-8-24(34)35-12-11-32)26-20(14-28)19-13-27(3,4)36-16-21(19)25(29-26)18-5-6-18/h17-18,22,32H,5-13,15-16H2,1-4H3/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326887
PNG
(US9662327, Compound 473)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CC1CCO1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O3/c1-16(2)22-14-29(8-9-30(22)23(31)11-18-7-10-32-18)25-20(13-27)19-12-26(3,4)33-15-21(19)24(28-25)17-5-6-17/h16-18,22H,5-12,14-15H2,1-4H3/t18?,22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326893
PNG
(US9662327, Compound 479)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CN(CCc2c1C#N)S(C)(=O)=O
Show InChI InChI=1S/C24H33N5O4S/c1-33-12-8-22(30)29-11-10-27(15-21(29)16-3-4-16)24-19(13-25)18-7-9-28(34(2,31)32)14-20(18)23(26-24)17-5-6-17/h16-17,21H,3-12,14-15H2,1-2H3/t21-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326895
PNG
(US9662327, Compound 481)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nc(N1CCN([C@@H](C1)C1CC1)C(=O)C1CC1)c2C#N)C1CC1
Show InChI InChI=1S/C24H31N5O3S/c1-33(31,32)28-9-8-18-19(12-25)23(26-22(16-4-5-16)20(18)13-28)27-10-11-29(24(30)17-6-7-17)21(14-27)15-2-3-15/h15-17,21H,2-11,13-14H2,1H3/t21-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326897
PNG
(US9662327, Compound 483)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CCN(Cc2c1C#N)C(=O)C=C
Show InChI InChI=1S/C26H33N5O3/c1-3-23(32)29-10-8-19-21(15-29)20(14-27)26(28-25(19)18-6-7-18)30-11-12-31(24(33)9-13-34-2)22(16-30)17-4-5-17/h3,17-18,22H,1,4-13,15-16H2,2H3/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326899
PNG
(US9662327, Compound 485)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2CN(CCc2c1C#N)C(=O)C=C
Show InChI InChI=1S/C26H33N5O3/c1-3-23(32)29-10-8-19-20(14-27)26(28-25(18-6-7-18)21(19)15-29)30-11-12-31(24(33)9-13-34-2)22(16-30)17-4-5-17/h3,17-18,22H,1,4-13,15-16H2,2H3/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326483
PNG
(US9662327, Compound 180)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)c1ccoc1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C=N
Show InChI InChI=1S/C26H34N4O3/c1-16(2)22-13-29(8-9-30(22)25(31)18-7-10-32-14-18)24-20(12-27)19-11-26(3,4)33-15-21(19)23(28-24)17-5-6-17/h7,10,12,14,16-17,22,27H,5-6,8-9,11,13,15H2,1-4H3/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326538
PNG
(US9662327, Compound 235)
Show SMILES CC[C@@H]1CN(CCN1C(=O)c1ccoc1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H30N4O3/c1-4-18-13-28(8-9-29(18)24(30)17-7-10-31-14-17)23-20(12-26)19-11-25(2,3)32-15-21(19)22(27-23)16-5-6-16/h7,10,14,16,18H,4-6,8-9,11,13,15H2,1-3H3/t18-/m1/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326539
PNG
(US9662327, Compound 236)
Show SMILES CC[C@@H]1CN(CCN1C(=O)Cc1cccs1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H32N4O2S/c1-4-18-15-29(9-10-30(18)23(31)12-19-6-5-11-33-19)25-21(14-27)20-13-26(2,3)32-16-22(20)24(28-25)17-7-8-17/h5-6,11,17-18H,4,7-10,12-13,15-16H2,1-3H3/t18-/m1/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326592
PNG
(US9662327, Compound 289)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)Cc1cccs1)c1nc(C2CCC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C28H36N4O2S/c1-18(2)24-16-31(10-11-32(24)25(33)13-20-9-6-12-35-20)27-22(15-29)21-14-28(3,4)34-17-23(21)26(30-27)19-7-5-8-19/h6,9,12,18-19,24H,5,7-8,10-11,13-14,16-17H2,1-4H3/t24-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326762
PNG
(US9662327, Compound 347)
Show SMILES COCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H34N4O3/c1-15(2)20-12-27(8-9-28(20)21(29)14-30-5)23-18(11-25)17-10-24(3,4)31-13-19(17)22(26-23)16-6-7-16/h15-16,20H,6-10,12-14H2,1-5H3/t20-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326810
PNG
(US9662327, Compound 395)
Show SMILES COCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CCC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H38N4O3/c1-17(2)22-15-29(10-11-30(22)23(31)9-12-32-5)25-20(14-27)19-13-26(3,4)33-16-21(19)24(28-25)18-7-6-8-18/h17-18,22H,6-13,15-16H2,1-5H3/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326842
PNG
(US9662327, Compound 428)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CCC(C)=O)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O3/c1-16(2)22-14-29(10-11-30(22)23(32)9-6-17(3)31)25-20(13-27)19-12-26(4,5)33-15-21(19)24(28-25)18-7-8-18/h16,18,22H,6-12,14-15H2,1-5H3/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326798
PNG
(US9662327, Compound 383 | US9662327, Compound 437 ...)
Show SMILES CCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H36N4O2/c1-6-7-22(30)29-11-10-28(14-21(29)16(2)3)24-19(13-26)18-12-25(4,5)31-15-20(18)23(27-24)17-8-9-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326854
PNG
(US9662327, Compound 440)
Show SMILES COC(=O)CC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H32N4O4/c1-25(2)11-17-18(12-26)24(27-23(16-6-7-16)19(17)14-33-25)28-8-9-29(20(13-28)15-4-5-15)21(30)10-22(31)32-3/h15-16,20H,4-11,13-14H2,1-3H3/t20-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326868
PNG
(US9662327, Compound 454 | US9662327, Compound 465)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)[C@@H]1C[C@H]1C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O2/c1-15(2)22-13-29(8-9-30(22)25(31)18-10-16(18)3)24-20(12-27)19-11-26(4,5)32-14-21(19)23(28-24)17-6-7-17/h15-18,22H,6-11,13-14H2,1-5H3/t16-,18-,22+/m1/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326871
PNG
(US9662327, Compound 457)
Show SMILES CC(C)OC(=O)CCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C28H40N4O4/c1-17(2)23-15-31(11-12-32(23)24(33)9-10-25(34)36-18(3)4)27-21(14-29)20-13-28(5,6)35-16-22(20)26(30-27)19-7-8-19/h17-19,23H,7-13,15-16H2,1-6H3/t23-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326868
PNG
(US9662327, Compound 454 | US9662327, Compound 465)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)[C@@H]1C[C@H]1C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O2/c1-15(2)22-13-29(8-9-30(22)25(31)18-10-16(18)3)24-20(12-27)19-11-26(4,5)32-14-21(19)23(28-24)17-6-7-17/h15-18,22H,6-11,13-14H2,1-5H3/t16-,18-,22+/m1/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326905
PNG
(US9662327, Compound 491)
Show SMILES O=C(C#C)N1CCc2c(C1)c(nc(N1CCN([C@@H](C1)C1CC1)C(=O)C1CC1)c2C#N)C1CC1
Show InChI InChI=1S/C26H29N5O2/c1-2-23(32)29-10-9-19-20(13-27)25(28-24(17-5-6-17)21(19)14-29)30-11-12-31(26(33)18-7-8-18)22(15-30)16-3-4-16/h1,16-18,22H,3-12,14-15H2/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326769
PNG
(US9662327, Compound 354)
Show SMILES CCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H34N4O2/c1-6-21(29)28-10-9-27(13-20(28)15(2)3)23-18(12-25)17-11-24(4,5)30-14-19(17)22(26-23)16-7-8-16/h15-16,20H,6-11,13-14H2,1-5H3/t20-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326797
PNG
(US9662327, Compound 382)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CC1CC1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O2/c1-16(2)22-14-29(9-10-30(22)23(31)11-17-5-6-17)25-20(13-27)19-12-26(3,4)32-15-21(19)24(28-25)18-7-8-18/h16-18,22H,5-12,14-15H2,1-4H3/t22-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326827
PNG
(US9662327, Compound 412 | US9662327, Compound 450)
Show SMILES COC(=O)CCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H36N4O4/c1-16(2)21-14-29(10-11-30(21)22(31)8-9-23(32)33-5)25-19(13-27)18-12-26(3,4)34-15-20(18)24(28-25)17-6-7-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326843
PNG
(US9662327, Compound 429)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)CCO)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H34N4O3/c1-15(2)20-13-27(8-9-28(20)21(30)7-10-29)23-18(12-25)17-11-24(3,4)31-14-19(17)22(26-23)16-5-6-16/h15-16,20,29H,5-11,13-14H2,1-4H3/t20-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326844
PNG
(US9662327, Compound 430)
Show SMILES CC1(C)Cc2c(CO1)c(nc(N1CCN(C(C1)C1CC1)C(=O)CC(F)(F)F)c2C#N)C1CC1
Show InChI InChI=1S/C24H29F3N4O2/c1-23(2)9-16-17(11-28)22(29-21(15-5-6-15)18(16)13-33-23)30-7-8-31(19(12-30)14-3-4-14)20(32)10-24(25,26)27/h14-15,19H,3-10,12-13H2,1-2H3
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326849
PNG
(US9662327, Compound 435)
Show SMILES CC1(C)Cc2c(CO1)c(nc(N1CCN([C@@H](C1)C1CC1)C(=O)CC(F)(F)F)c2C#N)C1CC1
Show InChI InChI=1S/C24H29F3N4O2/c1-23(2)9-16-17(11-28)22(29-21(15-5-6-15)18(16)13-33-23)30-7-8-31(19(12-30)14-3-4-14)20(32)10-24(25,26)27/h14-15,19H,3-10,12-13H2,1-2H3/t19-/m0/s1
PDB

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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326798
PNG
(US9662327, Compound 383 | US9662327, Compound 437 ...)
Show SMILES CCCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C25H36N4O2/c1-6-7-22(30)29-11-10-28(14-21(29)16(2)3)24-19(13-26)18-12-25(4,5)31-15-20(18)23(27-24)17-8-9-17/h16-17,21H,6-12,14-15H2,1-5H3/t21-/m0/s1
PDB

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n/an/a<500n/an/an/an/an/an/a



AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326859
PNG
(US9662327, Compound 445)
Show SMILES CSCC(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C24H34N4O2S/c1-15(2)20-12-27(8-9-28(20)21(29)14-31-5)23-18(11-25)17-10-24(3,4)30-13-19(17)22(26-23)16-6-7-16/h15-16,20H,6-10,12-14H2,1-5H3/t20-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326886
PNG
(US9662327, Compound 472)
Show SMILES COC(=O)OC[C@@H]1CC1C(=O)N1CCN(C[C@H]1C(C)C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C28H38N4O5/c1-16(2)23-13-31(8-9-32(23)26(33)19-10-18(19)14-36-27(34)35-5)25-21(12-29)20-11-28(3,4)37-15-22(20)24(30-25)17-6-7-17/h16-19,23H,6-11,13-15H2,1-5H3/t18-,19?,23-/m0/s1
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n/an/a<500n/an/an/an/an/an/a



AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326896
PNG
(US9662327, Compound 482)
Show SMILES C=CC(=O)N1CCc2c(nc(N3CCN([C@@H](C3)C3CC3)C(=O)C3CC3)c(C#N)c2C1)C1CC1
Show InChI InChI=1S/C26H31N5O2/c1-2-23(32)29-10-9-19-21(14-29)20(13-27)25(28-24(19)17-5-6-17)30-11-12-31(26(33)18-7-8-18)22(15-30)16-3-4-16/h2,16-18,22H,1,3-12,14-15H2/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326903
PNG
(US9662327, Compound 489)
Show SMILES C=CC(=O)N1CCc2c(C1)c(nc(N1CCN([C@@H](C1)C1CC1)C(=O)C1CC1)c2C#N)C1CC1
Show InChI InChI=1S/C26H31N5O2/c1-2-23(32)29-10-9-19-20(13-27)25(28-24(17-5-6-17)21(19)14-29)30-11-12-31(26(33)18-7-8-18)22(15-30)16-3-4-16/h2,16-18,22H,1,3-12,14-15H2/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326910
PNG
(US9662327, Compound 496)
Show SMILES COC(=O)c1ccc(c(F)c1)-c1nc(C2CC2)c2CN(CCc2c1C#N)S(=O)(=O)C=C
Show InChI InChI=1S/C22H20FN3O4S/c1-3-31(28,29)26-9-8-15-17(11-24)21(25-20(13-4-5-13)18(15)12-26)16-7-6-14(10-19(16)23)22(27)30-2/h3,6-7,10,13H,1,4-5,8-9,12H2,2H3
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326468
PNG
(US9662327, Compound 165)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)c1ccoc1)c1nc(C(C)C)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C26H34N4O3/c1-16(2)22-13-29(8-9-30(22)25(31)18-7-10-32-14-18)24-20(12-27)19-11-26(5,6)33-15-21(19)23(28-24)17(3)4/h7,10,14,16-17,22H,8-9,11,13,15H2,1-6H3/t22-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM326484
PNG
(US9662327, Compound 181)
Show SMILES CC(C)[C@@H]1CN(CCN1C(=O)c1ccoc1C)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Show InChI InChI=1S/C27H34N4O3/c1-16(2)23-14-30(9-10-31(23)26(32)19-8-11-33-17(19)3)25-21(13-28)20-12-27(4,5)34-15-22(20)24(29-25)18-6-7-18/h8,11,16,18,23H,6-7,9-10,12,14-15H2,1-5H3/t23-/m0/s1
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AGIOS PHARMACEUTICALS, INC

US Patent


Assay Description
Assays were conducted in a volume of 76 μl assay buffer (150 mM NaCl, 10 mM MgCl2, 20 mM Tris pH 7.5, 0.03% bovine serum albumin) as follows in ...


US Patent US9662327 (2017)

More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%