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Patent code US10787452

Compile Data Set for Download or QSAR

Found 579 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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411686
PNG
(US10392391, Compound I-N-118 | US10787452, Compoun...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCNCC1
Show InChI InChI=1S/C16H16F2N8O/c17-9-5-22-15-12(14(19)24-26(15)8-9)16(27)23-11-7-21-6-10(18)13(11)25-3-1-20-2-4-25/h5-8,20H,1-4H2,(H2,19,24)(H,23,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411895
PNG
(US10392391, Compound I-O-40 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCCCO
Show InChI InChI=1S/C17H17N7O3/c18-4-2-11-8-21-16-14(15(19)23-24(16)10-11)17(26)22-12-9-20-5-3-13(12)27-7-1-6-25/h3,5,8-10,25H,1-2,6-7H2,(H2,19,23)(H,22,26)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412037
PNG
(US10392391, Compound I-G-7 | US10787452, Compound ...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C25H29F2N9O2/c26-16-11-30-23-20(22(28)32-36(23)14-16)24(37)31-19-13-29-12-18(27)21(19)34-7-1-15(2-8-34)25(38)35-10-9-33-5-3-17(35)4-6-33/h11-15,17H,1-10H2,(H2,28,32)(H,31,37)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411655
PNG
(US10392391, Compound I-N-84 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1N1CCCCC1
Show InChI InChI=1S/C19H20N8O/c20-6-4-13-10-23-18-16(17(21)25-27(18)12-13)19(28)24-14-11-22-7-5-15(14)26-8-2-1-3-9-26/h5,7,10-12H,1-4,8-9H2,(H2,21,25)(H,24,28)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411880
PNG
(US10392391, Compound I-O-25 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1Oc1ccccc1
Show InChI InChI=1S/C20H15N7O2/c21-8-6-13-10-24-19-17(18(22)26-27(19)12-13)20(28)25-15-11-23-9-7-16(15)29-14-4-2-1-3-5-14/h1-5,7,9-12H,6H2,(H2,22,26)(H,25,28)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411887
PNG
(US10392391, Compound I-O-32 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCC1CC1
Show InChI InChI=1S/C18H17N7O2/c19-5-3-12-7-22-17-15(16(20)24-25(17)9-12)18(26)23-13-8-21-6-4-14(13)27-10-11-1-2-11/h4,6-9,11H,1-3,10H2,(H2,20,24)(H,23,26)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411892
PNG
(US10392391, Compound I-O-37 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCOC1
Show InChI InChI=1S/C18H17N7O3/c19-4-1-11-7-22-17-15(16(20)24-25(17)9-11)18(26)23-13-8-21-5-2-14(13)28-12-3-6-27-10-12/h2,5,7-9,12H,1,3,6,10H2,(H2,20,24)(H,23,26)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411971
PNG
(US10392391, Compound I-C-25 | US10787452, Compound...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C24H23FN8O2/c1-31-8-10-32(11-9-31)24(35)16-4-2-15(3-5-16)18-6-7-27-13-19(18)29-23(34)20-21(26)30-33-14-17(25)12-28-22(20)33/h2-7,12-14H,8-11H2,1H3,(H2,26,30)(H,29,34)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412060
PNG
(2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1
Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411662
PNG
(US10392391, Compound I-N-91 | US10787452, Compound...)
Show SMILES NCC1CCN(CC1)c1ccncc1NC(=O)c1c(N)nn2cc(Cl)cnc12
Show InChI InChI=1S/C18H21ClN8O/c19-12-8-23-17-15(16(21)25-27(17)10-12)18(28)24-13-9-22-4-1-14(13)26-5-2-11(7-20)3-6-26/h1,4,8-11H,2-3,5-7,20H2,(H2,21,25)(H,24,28)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411881
PNG
(US10392391, Compound I-O-26 | US10787452, Compound...)
Show SMILES COc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C15H13N7O2/c1-24-11-3-5-18-7-10(11)20-15(23)12-13(17)21-22-8-9(2-4-16)6-19-14(12)22/h3,5-8H,2H2,1H3,(H2,17,21)(H,20,23)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411888
PNG
(US10392391, Compound I-O-33 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCCO
Show InChI InChI=1S/C16H15N7O3/c17-3-1-10-7-20-15-13(14(18)22-23(15)9-10)16(25)21-11-8-19-4-2-12(11)26-6-5-24/h2,4,7-9,24H,1,5-6H2,(H2,18,22)(H,21,25)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411893
PNG
(US10392391, Compound I-O-38 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1COC1
Show InChI InChI=1S/C17H15N7O3/c18-3-1-10-5-21-16-14(15(19)23-24(16)7-10)17(25)22-12-6-20-4-2-13(12)27-11-8-26-9-11/h2,4-7,11H,1,8-9H2,(H2,19,23)(H,22,25)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411896
PNG
(US10392391, Compound I-O-41 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCCOC1
Show InChI InChI=1S/C19H19N7O3/c20-5-3-12-8-23-18-16(17(21)25-26(18)10-12)19(27)24-14-9-22-6-4-15(14)29-13-2-1-7-28-11-13/h4,6,8-10,13H,1-3,7,11H2,(H2,21,25)(H,24,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411898
PNG
(US10392391, Compound I-O-43 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCCC1
Show InChI InChI=1S/C19H19N7O2/c20-7-5-12-9-23-18-16(17(21)25-26(18)11-12)19(27)24-14-10-22-8-6-15(14)28-13-3-1-2-4-13/h6,8-11,13H,1-5H2,(H2,21,25)(H,24,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411940
PNG
(US10392391, Compound I-O-86 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1O[C@H]1CCNC1
Show InChI InChI=1S/C18H18N8O2/c19-4-1-11-7-23-17-15(16(20)25-26(17)10-11)18(27)24-13-9-22-6-3-14(13)28-12-2-5-21-8-12/h3,6-7,9-10,12,21H,1-2,5,8H2,(H2,20,25)(H,24,27)/t12-/m0/s1
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411882
PNG
(US10392391, Compound I-O-27 | US10787452, Compound...)
Show SMILES COc1cc(Cl)ncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C15H12ClN7O2/c1-25-10-4-11(16)19-6-9(10)21-15(24)12-13(18)22-23-7-8(2-3-17)5-20-14(12)23/h4-7H,2H2,1H3,(H2,18,22)(H,21,24)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411883
PNG
(US10392391, Compound I-O-28 | US10787452, Compound...)
Show SMILES CCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C16H15N7O2/c1-2-25-12-4-6-19-8-11(12)21-16(24)13-14(18)22-23-9-10(3-5-17)7-20-15(13)23/h4,6-9H,2-3H2,1H3,(H2,18,22)(H,21,24)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411884
PNG
(US10392391, Compound I-O-29 | US10787452, Compound...)
Show SMILES COCCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C17H17N7O3/c1-26-6-7-27-13-3-5-20-9-12(13)22-17(25)14-15(19)23-24-10-11(2-4-18)8-21-16(14)24/h3,5,8-10H,2,6-7H2,1H3,(H2,19,23)(H,22,25)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411890
PNG
(US10392391, Compound I-O-35 | US10787452, Compound...)
Show SMILES CC(C)Oc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C17H17N7O2/c1-10(2)26-13-4-6-20-8-12(13)22-17(25)14-15(19)23-24-9-11(3-5-18)7-21-16(14)24/h4,6-10H,3H2,1-2H3,(H2,19,23)(H,22,25)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412044
PNG
(US10392391, Compound I-G-14 | US10392391, Compound...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CC2(COC2)C1
Show InChI InChI=1S/C23H24F2N8O3/c24-14-5-28-20-17(19(26)30-33(20)8-14)21(34)29-16-7-27-6-15(25)18(16)31-3-1-13(2-4-31)22(35)32-9-23(10-32)11-36-12-23/h5-8,13H,1-4,9-12H2,(H2,26,30)(H,29,34)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412042
PNG
(2-amino-6-fluoro-N-(5-fluoro-4-(4-(piperazine-1-ca...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCNCC1
Show InChI InChI=1S/C22H25F2N9O2/c23-14-9-28-20-17(19(25)30-33(20)12-14)21(34)29-16-11-27-10-15(24)18(16)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h9-13,26H,1-8H2,(H2,25,30)(H,29,34)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411653
PNG
(US10392391, Compound I-N-82 | US10787452, Compound...)
Show SMILES CN1CCN(CC1)c1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C19H21N9O/c1-26-6-8-27(9-7-26)15-3-5-22-11-14(15)24-19(29)16-17(21)25-28-12-13(2-4-20)10-23-18(16)28/h3,5,10-12H,2,6-9H2,1H3,(H2,21,25)(H,24,29)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411654
PNG
(US10392391, Compound I-N-83 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1N1CCC(O)CC1
Show InChI InChI=1S/C19H20N8O2/c20-5-1-12-9-23-18-16(17(21)25-27(18)11-12)19(29)24-14-10-22-6-2-15(14)26-7-3-13(28)4-8-26/h2,6,9-11,13,28H,1,3-4,7-8H2,(H2,21,25)(H,24,29)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411891
PNG
(US10392391, Compound I-O-36 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1
Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411936
PNG
(US10392391, Compound I-O-82 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CNC1
Show InChI InChI=1S/C17H16N8O2/c18-3-1-10-5-22-16-14(15(19)24-25(16)9-10)17(26)23-12-8-20-4-2-13(12)27-11-6-21-7-11/h2,4-5,8-9,11,21H,1,6-7H2,(H2,19,24)(H,23,26)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411938
PNG
(US10392391, Compound I-O-84 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C19H20N8O2/c20-5-1-12-9-24-18-16(17(21)26-27(18)11-12)19(28)25-14-10-23-8-4-15(14)29-13-2-6-22-7-3-13/h4,8-11,13,22H,1-3,6-7H2,(H2,21,26)(H,25,28)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412095
PNG
(US10392391, Compound I-G-68 | US10787452, Compound...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCC(CC1)N1CCC1
Show InChI InChI=1S/C26H31F2N9O2/c27-17-12-31-24-21(23(29)33-37(24)15-17)25(38)32-20-14-30-13-19(28)22(20)35-8-2-16(3-9-35)26(39)36-10-4-18(5-11-36)34-6-1-7-34/h12-16,18H,1-11H2,(H2,29,33)(H,32,38)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411733
PNG
(US10392391, Compound I-N-166 | US10787452, Compoun...)
Show SMILES CN1CCN(CC1)S(=O)(=O)C1CCN(CC1)c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C22H27F2N9O3S/c1-30-6-8-32(9-7-30)37(35,36)15-2-4-31(5-3-15)19-16(24)11-26-12-17(19)28-22(34)18-20(25)29-33-13-14(23)10-27-21(18)33/h10-13,15H,2-9H2,1H3,(H2,25,29)(H,28,34)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411840
PNG
(US10392391, Compound I-N-275 | US10787452, Compoun...)
Show SMILES CC(=O)N1CCN(CC1)c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C18H18F2N8O2/c1-10(29)26-2-4-27(5-3-26)15-12(20)7-22-8-13(15)24-18(30)14-16(21)25-28-9-11(19)6-23-17(14)28/h6-9H,2-5H2,1H3,(H2,21,25)(H,24,30)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411977
PNG
(US10392391, Compound I-C-31 | US10787452, Compound...)
Show SMILES Cc1nnccc1-c1ccncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C17H13FN8O/c1-9-11(3-5-22-24-9)12-2-4-20-7-13(12)23-17(27)14-15(19)25-26-8-10(18)6-21-16(14)26/h2-8H,1H3,(H2,19,25)(H,23,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411885
PNG
(US10392391, Compound I-O-30 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCOCC1
Show InChI InChI=1S/C19H19N7O3/c20-5-1-12-9-23-18-16(17(21)25-26(18)11-12)19(27)24-14-10-22-6-2-15(14)29-13-3-7-28-8-4-13/h2,6,9-11,13H,1,3-4,7-8H2,(H2,21,25)(H,24,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411886
PNG
(US10392391, Compound I-O-31 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1O[C@@H]1CCOC1
Show InChI InChI=1S/C18H17N7O3/c19-4-1-11-7-22-17-15(16(20)24-25(17)9-11)18(26)23-13-8-21-5-2-14(13)28-12-3-6-27-10-12/h2,5,7-9,12H,1,3,6,10H2,(H2,20,24)(H,23,26)/t12-/m1/s1
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411573
PNG
(2-amino-6-fluoro-N-(4-(4-(oxetan-3-yl)piperazin-1-...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cnccc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C19H21FN8O2/c20-12-7-23-18-16(17(21)25-28(18)9-12)19(29)24-14-8-22-2-1-15(14)27-5-3-26(4-6-27)13-10-30-11-13/h1-2,7-9,13H,3-6,10-11H2,(H2,21,25)(H,24,29)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412050
PNG
(US10392391, Compound I-G-21 | US10787452, Compound...)
Show SMILES COC1CN(C1)C(=O)C1CCN(CC1)c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C22H24F2N8O3/c1-35-14-10-31(11-14)22(34)12-2-4-30(5-3-12)18-15(24)7-26-8-16(18)28-21(33)17-19(25)29-32-9-13(23)6-27-20(17)32/h6-9,12,14H,2-5,10-11H2,1H3,(H2,25,29)(H,28,33)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411897
PNG
(US10392391, Compound I-O-42 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1O[C@H]1CCOC1
Show InChI InChI=1S/C18H17N7O3/c19-4-1-11-7-22-17-15(16(20)24-25(17)9-11)18(26)23-13-8-21-5-2-14(13)28-12-3-6-27-10-12/h2,5,7-9,12H,1,3,6,10H2,(H2,20,24)(H,23,26)/t12-/m0/s1
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411937
PNG
(US10392391, Compound I-O-83 | US10787452, Compound...)
Show SMILES NCCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C16H16N8O2/c17-3-1-10-7-21-15-13(14(19)23-24(15)9-10)16(25)22-11-8-20-5-2-12(11)26-6-4-18/h2,5,7-9H,1,4,6,18H2,(H2,19,23)(H,22,25)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412027
PNG
(US10392391, Compound I-C-81 | US10787452, Compound...)
Show SMILES COc1cncc(NC(=O)c2c(N)nn3cc(F)cnc23)c1-c1cncn1C
Show InChI InChI=1S/C17H15FN8O2/c1-25-8-21-5-11(25)13-10(4-20-6-12(13)28-2)23-17(27)14-15(19)24-26-7-9(18)3-22-16(14)26/h3-8H,1-2H3,(H2,19,24)(H,23,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412094
PNG
(US10392391, Compound I-G-67 | US10392391, Compound...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CC(F)C1
Show InChI InChI=1S/C21H21F3N8O2/c22-12-5-27-19-16(18(25)29-32(19)10-12)20(33)28-15-7-26-6-14(24)17(15)30-3-1-11(2-4-30)21(34)31-8-13(23)9-31/h5-7,10-11,13H,1-4,8-9H2,(H2,25,29)(H,28,33)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411629
PNG
(US10392391, Compound I-N-58 | US10787452, Compound...)
Show SMILES Nc1nn2cc(Cl)cnc2c1C(=O)Nc1cnccc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C19H21ClN8O2/c20-12-7-23-18-16(17(21)25-28(18)9-12)19(29)24-14-8-22-2-1-15(14)27-5-3-26(4-6-27)13-10-30-11-13/h1-2,7-9,13H,3-6,10-11H2,(H2,21,25)(H,24,29)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412025
PNG
(US10392391, Compound I-C-79 | US10787452, Compound...)
Show SMILES Cn1cncc1-c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C16H12F2N8O/c1-25-7-21-5-11(25)12-9(18)3-20-4-10(12)23-16(27)13-14(19)24-26-6-8(17)2-22-15(13)26/h2-7H,1H3,(H2,19,24)(H,23,27)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412034
PNG
(2-amino-6-fluoro-N-(5-fluoro-4-(4-(4-methylpiperaz...)
Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C23H27F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h10-14H,2-9H2,1H3,(H2,26,30)(H,29,35)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411857
PNG
(US10392391, Compound I-O-2 | US10787452, Compound ...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCCNC1
Show InChI InChI=1S/C19H20N8O2/c20-5-3-12-8-24-18-16(17(21)26-27(18)11-12)19(28)25-14-10-23-7-4-15(14)29-13-2-1-6-22-9-13/h4,7-8,10-11,13,22H,1-3,6,9H2,(H2,21,26)(H,25,28)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411879
PNG
(US10392391, Compound I-O-24 | US10787452, Compound...)
Show SMILES CN(C)CCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C18H20N8O2/c1-25(2)7-8-28-14-4-6-21-10-13(14)23-18(27)15-16(20)24-26-11-12(3-5-19)9-22-17(15)26/h4,6,9-11H,3,7-8H2,1-2H3,(H2,20,24)(H,23,27)
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411889
PNG
(US10392391, Compound I-O-34 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C16H12F3N7O2/c17-16(18,19)8-28-11-2-4-22-6-10(11)24-15(27)12-13(21)25-26-7-9(1-3-20)5-23-14(12)26/h2,4-7H,1,8H2,(H2,21,25)(H,24,27)
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411584
PNG
(US10392391, Compound I-N-13 | US10787452, Compound...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C19H20F2N8O2/c20-11-5-24-18-15(17(22)26-29(18)8-11)19(30)25-14-7-23-6-13(21)16(14)28-3-1-27(2-4-28)12-9-31-10-12/h5-8,12H,1-4,9-10H2,(H2,22,26)(H,25,30)
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411749
PNG
(US10392391, Compound I-N-182 | US10392391, Compoun...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCN2[C@H](CCC2=O)C1
Show InChI InChI=1S/C19H18F2N8O2/c20-10-5-24-18-15(17(22)26-29(18)8-10)19(31)25-13-7-23-6-12(21)16(13)27-3-4-28-11(9-27)1-2-14(28)30/h5-8,11H,1-4,9H2,(H2,22,26)(H,25,31)/t11-/m1/s1
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411894
PNG
(US10392391, Compound I-O-39 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCCCC1
Show InChI InChI=1S/C20H21N7O2/c21-8-6-13-10-24-19-17(18(22)26-27(19)12-13)20(28)25-15-11-23-9-7-16(15)29-14-4-2-1-3-5-14/h7,9-12,14H,1-6H2,(H2,22,26)(H,25,28)
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM411989
PNG
(US10392391, Compound I-C-43 | US10787452, Compound...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1c(F)cncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C24H22F2N8O2/c1-32-6-8-33(9-7-32)24(36)15-4-2-14(3-5-15)19-17(26)11-28-12-18(19)30-23(35)20-21(27)31-34-13-16(25)10-29-22(20)34/h2-5,10-13H,6-9H2,1H3,(H2,27,31)(H,30,35)
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM412002
PNG
(US10392391, Compound I-C-56 | US10787452, Compound...)
Show SMILES Cn1cncc1-c1ccncc1NC(=O)c1c(N)nn2cc(F)cnc12
Show InChI InChI=1S/C16H13FN8O/c1-24-8-20-6-12(24)10-2-3-19-5-11(10)22-16(26)13-14(18)23-25-7-9(17)4-21-15(13)25/h2-8H,1H3,(H2,18,23)(H,22,26)
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505n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...


US Patent US10787452 (2020)

More data for this
Ligand-Target Pair
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