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Patent code US10689414

Compile Data Set for Download or QSAR

Found 404 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
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
IDH1 R132H


(Homo sapiens (Human))		BDBM363511
PNG
(US10640534, Compound 4 | US10689414, Compound 4 | ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)C1CCC(=O)N1c1ncccn1
Show InChI InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/t23?,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363513
PNG
(US10640534, Compound 6 | US10689414, Compound 6 | ...)
Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1
Show InChI InChI=1S/C29H29ClFN5O3/c30-23-13-5-4-12-22(23)26(27(38)34-20-9-2-1-3-10-20)35(21-11-6-8-19(31)18-21)28(39)24-14-15-25(37)36(24)29-32-16-7-17-33-29/h4-8,11-13,16-18,20,24,26H,1-3,9-10,14-15H2,(H,34,38)/t24-,26+/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363514
PNG
(US10640534, Compound 7 | US10689414, Compound 7 | ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1
Show InChI InChI=1S/C29H29ClFN5O3/c30-23-13-5-4-12-22(23)26(27(38)34-20-9-2-1-3-10-20)35(21-11-6-8-19(31)18-21)28(39)24-14-15-25(37)36(24)29-32-16-7-17-33-29/h4-8,11-13,16-18,20,24,26H,1-3,9-10,14-15H2,(H,34,38)/t24-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363528
PNG
(US10640534, Compound 20 | US10689414, Compound 20 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCCC(=O)N1c1ncccn1
Show InChI InChI=1S/C28H25ClF3N5O3/c29-21-9-2-1-8-20(21)24(25(39)35-18-15-28(31,32)16-18)36(19-7-3-6-17(30)14-19)26(40)22-10-4-11-23(38)37(22)27-33-12-5-13-34-27/h1-3,5-9,12-14,18,22,24H,4,10-11,15-16H2,(H,35,39)/t22-,24-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363535
PNG
(US10640534, Compound 27 | US10689414, Compound 27 ...)
Show SMILES Cc1ccnc(c1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-11-12-34-24(13-17)37-23(9-10-25(37)38)28(40)36(20-6-4-5-18(31)14-20)26(21-7-2-3-8-22(21)30)27(39)35-19-15-29(32,33)16-19/h2-8,11-14,19,23,26H,9-10,15-16H2,1H3,(H,35,39)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363537
PNG
(US10640534, Compound 29 | US10689414, Compound 29 ...)
Show SMILES Fc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C28H23ClF4N4O3/c29-21-7-2-1-6-20(21)25(26(39)35-18-13-28(32,33)14-18)36(19-5-3-4-16(30)12-19)27(40)22-9-11-24(38)37(22)23-10-8-17(31)15-34-23/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,35,39)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363538
PNG
(US10640534, Compound 30 | US10689414, Compound 30 ...)
Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1
Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,23?/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363545
PNG
(US10640534, Compound 64 | US10689414, Compound 64 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-14-29(32,33)15-19)37(20-5-3-4-18(31)13-20)28(41)23-8-9-25(39)38(23)24-12-17(16-34)10-11-35-24/h1-7,10-13,19,23,26H,8-9,14-15H2,(H,36,40)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363556
PNG
(US10640534, Compound 47 | US10689414, Compound 47 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C#N
Show InChI InChI=1S/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-13-29(32,33)14-19)37(20-5-3-4-18(31)12-20)28(41)23-9-11-25(39)38(23)24-10-8-17(15-34)16-35-24/h1-8,10,12,16,19,23,26H,9,11,13-14H2,(H,36,40)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363573
PNG
(US10640534, Compound 62 | US10689414, Compound 62 ...)
Show SMILES Nc1ccnc(c1)N1[C@@H](CCC1=O)C(=O)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C28H25ClF3N5O3/c29-21-7-2-1-6-20(21)25(26(39)35-18-14-28(31,32)15-18)36(19-5-3-4-16(30)12-19)27(40)22-8-9-24(38)37(22)23-13-17(33)10-11-34-23/h1-7,10-13,18,22,25H,8-9,14-15H2,(H2,33,34)(H,35,39)/t22-,25?/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363577
PNG
(US10640534, Compound 69 | US10689414, Compound 69 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccc1C#N
Show InChI InChI=1S/C29H23ClF3N5O3/c30-22-9-2-1-8-21(22)25(27(40)36-19-14-29(32,33)15-19)37(20-7-3-6-18(31)13-20)28(41)23-10-11-24(39)38(23)26-17(16-34)5-4-12-35-26/h1-9,12-13,19,23,25H,10-11,14-15H2,(H,36,40)/t23-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363579
PNG
(US10640534, Compound 163 | US10689414, Compound 16...)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C29H22ClF4N5O3/c30-22-4-2-1-3-21(22)26(27(41)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)28(42)23-5-6-25(40)39(23)24-9-16(15-35)7-8-36-24/h1-4,7-12,19,23,26H,5-6,13-14H2,(H,37,41)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363598
PNG
(US10640534, Compound 89 | US10689414, Compound 89 ...)
Show SMILES CC(C)(C)OC(=O)N1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C34H32ClF3N6O5/c1-33(2,3)49-32(48)42-18-26(44(28(45)19-42)27-13-20(17-39)11-12-40-27)31(47)43(23-8-6-7-21(36)14-23)29(24-9-4-5-10-25(24)35)30(46)41-22-15-34(37,38)16-22/h4-14,22,26,29H,15-16,18-19H2,1-3H3,(H,41,46)/t26-,29-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM448310
PNG
(US10689414, Compound 90)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C29H23ClF3N5O4/c30-22-7-2-1-6-21(22)25(26(39)36-19-14-29(32,33)15-19)37(20-5-3-4-18(31)13-20)27(40)23-9-11-42-28(41)38(23)24-12-17(16-34)8-10-35-24/h1-8,10,12-13,19,23,25H,9,11,14-15H2,(H,36,39)/t23-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363609
PNG
(US10640534, Compound 98 | US10689414, Compound 98 ...)
Show SMILES CC(C)(C)OC(=O)N1C[C@H](N(C(=O)C1)c1nccc(n1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C33H30ClF4N7O5/c1-32(2,3)50-31(49)43-16-25(45(26(46)17-43)30-40-9-8-20(15-39)42-30)29(48)44(22-11-18(35)10-19(36)12-22)27(23-6-4-5-7-24(23)34)28(47)41-21-13-33(37,38)14-21/h4-12,21,25,27H,13-14,16-17H2,1-3H3,(H,41,47)/t25-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363611
PNG
(US10640534, Compound 100 | US10689414, Compound 10...)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CNCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C29H23ClF4N6O3/c30-22-4-2-1-3-21(22)26(27(42)38-19-11-29(33,34)12-19)39(20-9-17(31)8-18(32)10-20)28(43)23-14-36-15-25(41)40(23)24-7-16(13-35)5-6-37-24/h1-10,19,23,26,36H,11-12,14-15H2,(H,38,42)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363618
PNG
(US10640534, Compound 107 | US10689414, Compound 10...)
Show SMILES OCCN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H27ClF4N6O4/c32-24-4-2-1-3-23(24)28(29(45)39-21-13-31(35,36)14-21)41(22-11-19(33)10-20(34)12-22)30(46)25-16-40(7-8-43)17-27(44)42(25)26-9-18(15-37)5-6-38-26/h1-6,9-12,21,25,28,43H,7-8,13-14,16-17H2,(H,39,45)/t25-,28-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363619
PNG
(US10640534, Compound 108 | US10689414, Compound 10...)
Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N
Show InChI InChI=1S/C31H28ClF3N6O5S/c1-47(45,46)22-15-18(33)14-21(16-22)40(29(44)25-6-7-26(42)41(25)30-37-13-10-20(17-36)39-30)27(23-4-2-3-5-24(23)32)28(43)38-19-8-11-31(34,35)12-9-19/h2-5,10,13-16,19,25,27H,6-9,11-12H2,1H3,(H,38,43)/t25-,27?/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363624
PNG
(US10640534, Compound 113 | US10689414, Compound 11...)
Show SMILES O[C@@H]1C[C@H](N(C1=O)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C29H23ClF3N5O4/c30-21-7-2-1-6-20(21)25(26(40)36-18-13-29(32,33)14-18)37(19-5-3-4-17(31)11-19)27(41)22-12-23(39)28(42)38(22)24-10-16(15-34)8-9-35-24/h1-11,18,22-23,25,39H,12-14H2,(H,36,40)/t22-,23+,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363627
PNG
(US10640534, Compound 116 | US10689414, Compound 11...)
Show SMILES O[C@@H]1C[C@H](N(C1=O)c1nccc(n1)C#N)C(=O)N([C@@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C28H21ClF4N6O4/c29-20-4-2-1-3-19(20)23(24(41)36-17-11-28(32,33)12-17)38(18-8-14(30)7-15(31)9-18)25(42)21-10-22(40)26(43)39(21)27-35-6-5-16(13-34)37-27/h1-9,17,21-23,40H,10-12H2,(H,36,41)/t21-,22+,23+/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM448340
PNG
(US10689414, Compound 120)
Show SMILES O[C@@H]1C[C@H](N(C1=O)c1nccc(n1)C#N)C(=O)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C28H22ClF3N6O4/c29-20-7-2-1-6-19(20)23(24(40)35-17-12-28(31,32)13-17)37(18-5-3-4-15(30)10-18)25(41)21-11-22(39)26(42)38(21)27-34-9-8-16(14-33)36-27/h1-10,17,21-23,39H,11-13H2,(H,35,40)/t21-,22+,23?/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363639
PNG
(US10640534, Compound 126 | US10689414, Compound 12...)
Show SMILES O[C@@H]1C[C@H](N(C1=O)c1nccc(n1)C#N)C(=O)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C30H25ClF4N6O4/c31-22-4-2-1-3-21(22)25(26(43)38-18-5-8-30(34,35)9-6-18)40(20-12-16(32)11-17(33)13-20)27(44)23-14-24(42)28(45)41(23)29-37-10-7-19(15-36)39-29/h1-4,7,10-13,18,23-25,42H,5-6,8-9,14H2,(H,38,43)/t23-,24+,25+/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363641
PNG
(US10640534, Compound 128 | US10689414, Compound 12...)
Show SMILES FC1(F)CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N)c1cccc(c1)C#N)c1ccccc1Cl
Show InChI InChI=1S/C30H23ClF2N6O3/c31-23-7-2-1-6-22(23)27(28(41)37-20-14-30(32,33)15-20)38(21-5-3-4-18(12-21)16-34)29(42)24-8-9-26(40)39(24)25-13-19(17-35)10-11-36-25/h1-7,10-13,20,24,27H,8-9,14-15H2,(H,37,41)/t24-,27-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363644
PNG
(US10640534, Compound 131 | US10689414, Compound 13...)
Show SMILES OCc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C30H26ClF2N5O4/c31-23-7-2-1-6-22(23)27(28(41)36-20-14-30(32,33)15-20)37(21-5-3-4-19(12-21)17-39)29(42)24-8-9-26(40)38(24)25-13-18(16-34)10-11-35-25/h1-7,10-13,20,24,27,39H,8-9,14-15,17H2,(H,36,41)/t24-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363652
PNG
(US10640534, Compound 139 | US10689414, Compound 13...)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C31H26ClF4N5O4/c32-24-4-2-1-3-23(24)27(28(42)39-21-5-9-31(35,36)10-6-21)40(22-15-19(33)14-20(34)16-22)29(43)25-8-12-45-30(44)41(25)26-13-18(17-37)7-11-38-26/h1-4,7,11,13-16,21,25,27H,5-6,8-10,12H2,(H,39,42)/t25-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM441957
PNG
(US10640534, Compound 150 | US10689414, Compound 15...)
Show SMILES CC(C)(O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C32H29ClF3N5O4/c1-31(2,45)19-12-20(34)14-22(13-19)40(30(44)25-7-8-27(42)41(25)26-11-18(17-37)9-10-38-26)28(23-5-3-4-6-24(23)33)29(43)39-21-15-32(35,36)16-21/h3-6,9-14,21,25,28,45H,7-8,15-16H2,1-2H3,(H,39,43)/t25-,28-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363667
PNG
(US10640534, Compound 154 | US10689414, Compound 15...)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N
Show InChI InChI=1S/C28H21ClF4N6O4/c29-21-4-2-1-3-20(21)23(24(40)36-18-12-28(32,33)13-18)38(19-10-15(30)9-16(31)11-19)25(41)22-6-8-43-27(42)39(22)26-35-7-5-17(14-34)37-26/h1-5,7,9-11,18,22-23H,6,8,12-13H2,(H,36,40)/t22-,23-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363669
PNG
(US10640534, Compound 156 | US10689414, Compound 15...)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C31H29ClF2N6O5S/c1-38(2)46(44,45)22-7-5-6-21(15-22)39(30(43)25-10-11-27(41)40(25)26-14-19(18-35)12-13-36-26)28(23-8-3-4-9-24(23)32)29(42)37-20-16-31(33,34)17-20/h3-9,12-15,20,25,28H,10-11,16-17H2,1-2H3,(H,37,42)/t25-,28-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363674
PNG
(US10640534, Compound 161 | US10689414, Compound 16...)
Show SMILES CN(C)c1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C31H29ClF2N6O3/c1-38(2)21-6-5-7-22(15-21)39(30(43)25-10-11-27(41)40(25)26-14-19(18-35)12-13-36-26)28(23-8-3-4-9-24(23)32)29(42)37-20-16-31(33,34)17-20/h3-9,12-15,20,25,28H,10-11,16-17H2,1-2H3,(H,37,42)/t25-,28-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363684
PNG
(US10640534, Compound 171 | US10689414, Compound 17...)
Show SMILES O[C@H]1C[C@H](N(C1=O)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H22ClF4N5O4/c30-21-4-2-1-3-20(21)25(26(41)37-18-12-29(33,34)13-18)38(19-9-16(31)8-17(32)10-19)27(42)22-11-23(40)28(43)39(22)24-7-15(14-35)5-6-36-24/h1-10,18,22-23,25,40H,11-13H2,(H,37,41)/t22-,23-,25-/m0/s1
PDB

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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363687
PNG
(US10640534, Compound 174 | US10689414, Compound 17...)
Show SMILES O[C@H]1C[C@H](N(C1=O)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H26ClF4N5O4/c32-23-4-2-1-3-22(23)27(28(43)39-20-5-8-31(35,36)9-6-20)40(21-13-18(33)12-19(34)14-21)29(44)24-15-25(42)30(45)41(24)26-11-17(16-37)7-10-38-26/h1-4,7,10-14,20,24-25,27,42H,5-6,8-9,15H2,(H,39,43)/t24-,25-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363690
PNG
(US10640534, Compound 177 | US10689414, Compound 17...)
Show SMILES Fc1cc(cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N)C#N
Show InChI InChI=1S/C30H22ClF3N6O3/c31-23-4-2-1-3-22(23)27(28(42)38-20-13-30(33,34)14-20)39(21-10-18(16-36)9-19(32)12-21)29(43)24-5-6-26(41)40(24)25-11-17(15-35)7-8-37-25/h1-4,7-12,20,24,27H,5-6,13-14H2,(H,38,42)/t24-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363691
PNG
(US10640534, Compound 178 | US10689414, Compound 17...)
Show SMILES FC1(F)CCC(CC1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N)c1cccc(c1)C#N)c1ccccc1Cl
Show InChI InChI=1S/C31H26ClF2N7O3/c32-24-7-2-1-6-23(24)27(28(43)38-20-10-13-31(33,34)14-11-20)40(22-5-3-4-19(16-22)17-35)29(44)25-8-9-26(42)41(25)30-37-15-12-21(18-36)39-30/h1-7,12,15-16,20,25,27H,8-11,13-14H2,(H,38,43)/t25-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363695
PNG
(US10640534, Compound 182 | US10689414, Compound 18...)
Show SMILES FC1(F)CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N)c1cccc(c1)C1CC1)c1ccccc1Cl
Show InChI InChI=1S/C31H27ClF2N6O3/c32-24-7-2-1-6-23(24)27(28(42)37-21-15-31(33,34)16-21)39(22-5-3-4-19(14-22)18-8-9-18)29(43)25-10-11-26(41)40(25)30-36-13-12-20(17-35)38-30/h1-7,12-14,18,21,25,27H,8-11,15-16H2,(H,37,42)/t25-,27-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363699
PNG
(US10689414, Compound 186 | US9850277, Compound 186)
Show SMILES FC1(F)CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N)c1cccc2cn[nH]c12)c1ccccc1Cl
PDB

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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363699
PNG
(US10689414, Compound 186 | US9850277, Compound 186)
Show SMILES FC1(F)CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N)c1cccc2cn[nH]c12)c1ccccc1Cl
PDB

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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363703
PNG
(US10640534, Compound 190 | US10689414, Compound 19...)
Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363712
PNG
(US10640534, Compound 199 | US10689414, Compound 19...)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363716
PNG
(US10640534, Compound 203 | US10689414, Compound 20...)
Show SMILES FC1(F)CCC(CC1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N)c1ccc2[nH]ncc2c1)c1ccccc1Cl
PDB

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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363504
PNG
(US10640534, Compound 1 | US10689414, Compound 1 | ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1
Show InChI InChI=1S/C27H23ClF3N5O3/c28-20-8-2-1-7-19(20)23(24(38)34-17-14-27(30,31)15-17)35(18-6-3-5-16(29)13-18)25(39)21-9-10-22(37)36(21)26-32-11-4-12-33-26/h1-8,11-13,17,21,23H,9-10,14-15H2,(H,34,38)/t21-,23-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363512
PNG
(US10640534, Compound 5 | US10689414, Compound 5 | ...)
Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccccn1
Show InChI InChI=1S/C28H24ClF3N4O3/c29-21-9-2-1-8-20(21)25(26(38)34-18-15-28(31,32)16-18)35(19-7-5-6-17(30)14-19)27(39)22-11-12-24(37)36(22)23-10-3-4-13-33-23/h1-10,13-14,18,22,25H,11-12,15-16H2,(H,34,38)/t22-,25?/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363522
PNG
(US10640534, Compound 14 | US10689414, Compound 14 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccs1
Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)22(23(36)32-16-13-26(29,30)14-16)33(17-5-3-4-15(28)12-17)24(37)20-8-9-21(35)34(20)25-31-10-11-38-25/h1-7,10-12,16,20,22H,8-9,13-14H2,(H,32,36)/t20-,22-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363529
PNG
(US10640534, Compound 21 | US10689414, Compound 21 ...)
Show SMILES Cc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-9-11-24(34-16-17)37-23(10-12-25(37)38)28(40)36(20-6-4-5-18(31)13-20)26(21-7-2-3-8-22(21)30)27(39)35-19-14-29(32,33)15-19/h2-9,11,13,16,19,23,26H,10,12,14-15H2,1H3,(H,35,39)/t23-,26-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363537
PNG
(US10640534, Compound 29 | US10689414, Compound 29 ...)
Show SMILES Fc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1
Show InChI InChI=1S/C28H23ClF4N4O3/c29-21-7-2-1-6-20(21)25(26(39)35-18-13-28(32,33)14-18)36(19-5-3-4-16(30)12-19)27(40)22-9-11-24(38)37(22)23-10-8-17(31)15-34-23/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,35,39)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363541
PNG
(US10640534, Compound 33 | US10689414, Compound 33 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(Cl)ccn1
Show InChI InChI=1S/C28H23Cl2F3N4O3/c29-16-10-11-34-23(12-16)37-22(8-9-24(37)38)27(40)36(19-5-3-4-17(31)13-19)25(20-6-1-2-7-21(20)30)26(39)35-18-14-28(32,33)15-18/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,35,39)/t22-,25-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363548
PNG
(US10640534, Compound 40 | US10689414, Compound 40 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-14-28(32,33)15-18)39(19-5-3-4-17(31)13-19)27(43)22-8-9-24(41)40(22)23-12-16(10-11-37-23)29(34,35)36/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,38,42)/t22-,25-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363548
PNG
(US10640534, Compound 40 | US10689414, Compound 40 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-14-28(32,33)15-18)39(19-5-3-4-17(31)13-19)27(43)22-8-9-24(41)40(22)23-12-16(10-11-37-23)29(34,35)36/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,38,42)/t22-,25-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363553
PNG
(US10640534, Compound 45 | US10689414, Compound 45 ...)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1
Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,23-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))		BDBM363558
PNG
(US10640534, Compound 49 | US10689414, Compound 49 ...)
Show SMILES FC1CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1)c1ccccc1Cl
Show InChI InChI=1S/C27H24ClF2N5O3/c28-21-8-2-1-7-20(21)24(25(37)33-18-13-17(30)14-18)34(19-6-3-5-16(29)15-19)26(38)22-9-10-23(36)35(22)27-31-11-4-12-32-27/h1-8,11-12,15,17-18,22,24H,9-10,13-14H2,(H,33,37)/t17?,18?,22-,24-/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (Human))		BDBM363561
PNG
(US10640534, Compound 52 | US10689414, Compound 52 ...)
Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N
Show InChI InChI=1S/C31H27ClF3N5O3/c32-24-7-2-1-6-23(24)28(29(42)38-21-10-13-31(34,35)14-11-21)39(22-5-3-4-20(33)17-22)30(43)25-8-9-27(41)40(25)26-16-19(18-36)12-15-37-26/h1-7,12,15-17,21,25,28H,8-11,13-14H2,(H,38,42)/t25-,28+/m0/s1
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Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...

US Patent US10689414 (2020)

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