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Compile Data Set for Download or QSAR

Found 321 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase ATR' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM97372
PNG
(US20130089624, 1)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(cc1)[C@@H]1COCCN1
Show InChI InChI=1S/C26H27N5O4S/c1-16(2)36(32,33)20-9-7-18(8-10-20)22-14-29-26(27)25(30-22)24-13-21(31-35-24)17-3-5-19(6-4-17)23-15-34-12-11-28-23/h3-10,13-14,16,23,28H,11-12,15H2,1-2H3,(H2,27,29)/t23-/m0/s1
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US Patent
0.503 -53.1 200n/an/an/an/a7.525



Vertex Pharmaceuticals

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay.


US Patent US20130089624 (2013)

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


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant ATR Morrison equation analysis


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


(Homo sapiens (Human))
BDBM132734
PNG
(US8846917, I-1)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C21H20N6O2S/c1-14(2)30(28,29)17-10-8-15(9-11-17)18-12-23-21(22)20(24-18)19-13-27(26-25-19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23)
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US Patent
6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...


US Patent US8846917 (2014)

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


(Homo sapiens (Human))
BDBM50437437
PNG
(CHEMBL2409217 | US8841450, I-2)
Show SMILES CNCc1ccc(cc1)C1=NOC(C1)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27)
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ATR (unknown origin)


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


(Homo sapiens (Human))
BDBM50437436
PNG
(CHEMBL2409216 | US8841450, I-1)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1
Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)
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US Patent
16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...


US Patent US8841450 (2014)

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


(Homo sapiens (Human))
BDBM50437436
PNG
(CHEMBL2409216 | US8841450, I-1)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1
Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)
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90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ATR (unknown origin)


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


(Homo sapiens (Human))
BDBM50437437
PNG
(CHEMBL2409217 | US8841450, I-2)
Show SMILES CNCc1ccc(cc1)C1=NOC(C1)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27)
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90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...


US Patent US8841450 (2014)

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


(Homo sapiens (Human))
BDBM50043407
PNG
(CHEMBL3355476)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1c(F)ncc2[nH]ccc12
Show InChI InChI=1/C19H19FN6O/c1-11-9-27-6-5-26(11)19-17-15(25(2)10-23-17)7-13(24-19)16-12-3-4-21-14(12)8-22-18(16)20/h3-4,7-8,10-11,21H,5-6,9H2,1-2H3/t11-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50043409
PNG
(CHEMBL3355474)
Show SMILES C[C@H](n1cnc2c(nc(cc12)-c1cncc2[nH]ccc12)N1CCOC[C@H]1C)S(C)(=O)=O
Show InChI InChI=1/C21H24N6O3S/c1-13-11-30-7-6-26(13)21-20-19(27(12-24-20)14(2)31(3,28)29)8-17(25-21)16-9-22-10-18-15(16)4-5-23-18/h4-5,8-10,12-14,23H,6-7,11H2,1-3H3/t13-,14-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50043385
PNG
(CHEMBL3355072)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C21H21N5O2S/c1-14-12-26-20(13-25(14)19-8-10-23-21-17(19)7-9-22-21)18(11-24-26)15-3-5-16(6-4-15)29(2,27)28/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043387
PNG
(CHEMBL3355074)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12
Show InChI InChI=1/C20H25ClN6O2S/c1-13-11-27-18(12-26(13)17-9-19(21)24-20-15(17)3-6-22-20)16(10-23-27)14-4-7-25(8-5-14)30(2,28)29/h3,6,9-10,13-14H,4-5,7-8,11-12H2,1-2H3,(H,22,24)/t13-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043408
PNG
(CHEMBL3355475)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1cncc2[nH]ccc12
Show InChI InChI=1/C19H20N6O/c1-12-10-26-6-5-25(12)19-18-17(24(2)11-22-18)7-15(23-19)14-8-20-9-16-13(14)3-4-21-16/h3-4,7-9,11-12,21H,5-6,10H2,1-2H3/t12-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50043382
PNG
(CHEMBL3355069)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H18N6O2S/c1-26(2)30(28,29)15-5-3-14(4-6-15)19-13-24-20-8-7-18(25-27(19)20)16-9-11-22-21-17(16)10-12-23-21/h3-13H,1-2H3,(H,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043411
PNG
(CHEMBL3355480)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1nncc2[nH]ccc12
Show InChI InChI=1/C18H19N7O/c1-11-9-26-6-5-25(11)18-17-15(24(2)10-20-17)7-13(22-18)16-12-3-4-19-14(12)8-21-23-16/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3/t11-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50043384
PNG
(CHEMBL3355071)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(=O)(=O)N(C)C
Show InChI InChI=1/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043410
PNG
(CHEMBL3355473)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(CS(C)(=O)=O)cnc12)-c1cccc2[nH]ccc12
Show InChI InChI=1/C21H23N5O3S/c1-14-11-29-9-8-26(14)21-20-19(25(12-23-20)13-30(2,27)28)10-18(24-21)15-4-3-5-17-16(15)6-7-22-17/h3-7,10,12,14,22H,8-9,11,13H2,1-2H3/t14-/s2
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50043383
PNG
(CHEMBL3355070)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnn2CCN(Cc12)c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043386
PNG
(CHEMBL3355073)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12
Show InChI InChI=1/C20H26N6O2S/c1-14-12-26-19(13-25(14)18-4-8-22-20-16(18)3-7-21-20)17(11-23-26)15-5-9-24(10-6-15)29(2,27)28/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H,21,22)/t14-/s2
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM50043389
PNG
(CHEMBL3352844)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]cnc12
Show InChI InChI=1/C19H25N7O2S/c1-13-10-26-17(11-25(13)16-3-6-20-19-18(16)21-12-22-19)15(9-23-26)14-4-7-24(8-5-14)29(2,27)28/h3,6,9,12-14H,4-5,7-8,10-11H2,1-2H3,(H,20,21,22)/t13-/s2
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


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


(Homo sapiens (Human))
BDBM103469
PNG
(US8552004, 2.07 | US8552004, 2.08)
Show SMILES C[C@@H]1COCCN1c1cc(nc(n1)-n1c(N)nc2ccccc12)C1(CC1)S(N)(=C)=O
Show InChI InChI=1S/C20H25N7O2S/c1-13-12-29-10-9-26(13)17-11-16(20(7-8-20)30(2,22)28)24-19(25-17)27-15-6-4-3-5-14(15)23-18(27)21/h3-6,11,13H,2,7-10,12H2,1H3,(H2,21,23)(H2,22,28)/t13-,30?/m1/s1
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US Patent
n/an/a 2.58n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM103469
PNG
(US8552004, 2.07 | US8552004, 2.08)
Show SMILES C[C@@H]1COCCN1c1cc(nc(n1)-n1c(N)nc2ccccc12)C1(CC1)S(N)(=C)=O
Show InChI InChI=1S/C20H25N7O2S/c1-13-12-29-10-9-26(13)17-11-16(20(7-8-20)30(2,22)28)24-19(25-17)27-15-6-4-3-5-14(15)23-18(27)21/h3-6,11,13H,2,7-10,12H2,1H3,(H2,21,23)(H2,22,28)/t13-,30?/m1/s1
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n/an/a 2.76n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50427322
PNG
(CHEMBL2325703)
Show SMILES CC(C)(c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1)S(C)(=O)=O
Show InChI InChI=1S/C20H24N4O3S/c1-20(2,28(3,25)26)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-5-4-6-16-14(15)7-8-21-16/h4-8,13,21H,9-12H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM60432
PNG
(US8552004, 2.02)
Show SMILES C[C@H]1COCCN1c1cc(nc(n1)-c1ccnc2[nH]ccc12)C1(CC1)[S@@](C)(=N)=O
Show InChI InChI=1/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/s2
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US Patent
n/an/a 3.75n/an/an/an/a7.437



AstraZeneca AB

US Patent


Assay Description
ATR for use in the in vitro enzyme assay was obtained from HeLa nuclear extract (CIL Biotech, Mons, Belgium) by immunoprecipitation with rabbit polyc...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50427320
PNG
(CHEMBL2325705)
Show SMILES CS(=O)(=O)C1(CCOCC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C22H26N4O4S/c1-31(27,28)22(6-11-29-12-7-22)19-15-20(26-9-13-30-14-10-26)25-21(24-19)17-3-2-4-18-16(17)5-8-23-18/h2-5,8,15,23H,6-7,9-14H2,1H3
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM50043403
PNG
(CHEMBL3355472)
Show SMILES CS(=O)(=O)Cn1cnc2c(nc(cc12)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C20H21N5O3S/c1-29(26,27)13-25-12-22-19-18(25)11-17(23-20(19)24-7-9-28-10-8-24)14-3-2-4-16-15(14)5-6-21-16/h2-6,11-12,21H,7-10,13H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50427314
PNG
(CHEMBL2325711)
Show SMILES O=S(=O)(c1ccccc1)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C25H24N4O3S/c30-33(31,18-5-2-1-3-6-18)25(10-11-25)22-17-23(29-13-15-32-16-14-29)28-24(27-22)20-7-4-8-21-19(20)9-12-26-21/h1-9,12,17,26H,10-11,13-16H2
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM50427326
PNG
(CHEMBL2325697)
Show SMILES C[C@@H]1COCCN1c1cc(nc(n1)-c1cccc2[nH]ccc12)C1(CC1)S(C)(=O)=O
Show InChI InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP ...


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


(Homo sapiens (Human))
BDBM103467
PNG
(US8552004, 2.03)
Show SMILES CNc1nc2ccccc2n1-c1nc(cc(n1)C1(CC1)[S@](C)(=N)=O)N1CCOC[C@H]1C
Show InChI InChI=1S/C21H27N7O2S/c1-14-13-30-11-10-27(14)18-12-17(21(8-9-21)31(3,22)29)25-20(26-18)28-16-7-5-4-6-15(16)24-19(28)23-2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,29)(H,23,24)/t14-,31?/m1/s1
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US Patent
n/an/a 5.61n/an/an/an/a7.437



AstraZeneca AB

US Patent


Assay Description
ATR for use in the in vitro enzyme assay was obtained from HeLa nuclear extract (CIL Biotech, Mons, Belgium) by immunoprecipitation with rabbit polyc...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50043413
PNG
(CHEMBL3355478)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(CS(C)(=O)=O)cnc12)-c1cnc(N)nc1
Show InChI InChI=1/C17H21N7O3S/c1-11-8-27-4-3-24(11)16-15-14(23(9-21-15)10-28(2,25)26)5-13(22-16)12-6-19-17(18)20-7-12/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)/t11-/s2
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


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


(Homo sapiens (Human))
BDBM50341750
PNG
(3-amino-6-(4-(tert-butylsulfonyl)phenyl)-N-phenylp...)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c1-21(2,3)29(27,28)16-11-9-14(10-12-16)17-13-23-19(22)18(25-17)20(26)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,22,23)(H,24,26)
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n/an/a 6n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM50427327
PNG
(CHEMBL2325699)
Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CC2CCC(C1)O2
Show InChI InChI=1S/C22H24N4O3S/c1-30(27,28)22(8-9-22)19-11-20(26-12-14-5-6-15(13-26)29-14)25-21(24-19)17-3-2-4-18-16(17)7-10-23-18/h2-4,7,10-11,14-15,23H,5-6,8-9,12-13H2,1H3
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM103467
PNG
(US8552004, 2.03)
Show SMILES CNc1nc2ccccc2n1-c1nc(cc(n1)C1(CC1)[S@](C)(=N)=O)N1CCOC[C@H]1C
Show InChI InChI=1S/C21H27N7O2S/c1-14-13-30-11-10-27(14)18-12-17(21(8-9-21)31(3,22)29)25-20(26-18)28-16-7-5-4-6-15(16)24-19(28)23-2/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,29)(H,23,24)/t14-,31?/m1/s1
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US Patent
n/an/a 7.05n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50427305
PNG
(CHEMBL2325720)
Show SMILES Cc1cc(-c2nc(cc(n2)C2(CC2)S(C)(=O)=O)N2CCOCC2)c2cc[nH]c2c1
Show InChI InChI=1S/C21H24N4O3S/c1-14-11-16(15-3-6-22-17(15)12-14)20-23-18(21(4-5-21)29(2,26)27)13-19(24-20)25-7-9-28-10-8-25/h3,6,11-13,22H,4-5,7-10H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP ...


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


(Homo sapiens (Human))
BDBM50341752
PNG
(3-amino-6-(4-((4-hydroxybutan-2-yl)sulfonyl)phenyl...)
Show SMILES CC(CCO)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O4S/c1-14(11-12-26)30(28,29)17-9-7-15(8-10-17)18-13-23-20(22)19(25-18)21(27)24-16-5-3-2-4-6-16/h2-10,13-14,26H,11-12H2,1H3,(H2,22,23)(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM50341747
PNG
(3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpy...)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H20N4O3S/c1-13(2)28(26,27)16-10-8-14(9-11-16)17-12-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM50427321
PNG
(CHEMBL2325704)
Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM103472
PNG
(US8552004, 3.01 | US8552004, 3.02)
Show SMILES CNc1nc2ccccc2n1-c1nc(cc(n1)C(C)(C)S(N)(=C)=O)N1CCOC[C@H]1C
Show InChI InChI=1S/C21H29N7O2S/c1-14-13-30-11-10-27(14)18-12-17(21(2,3)31(5,22)29)25-20(26-18)28-16-9-7-6-8-15(16)24-19(28)23-4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,22,29)(H,23,24)/t14-,31?/m1/s1
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US Patent
n/an/a 8.43n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50427319
PNG
(CHEMBL2325706)
Show SMILES CS(=O)(=O)C1(CCNCC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C22H27N5O3S/c1-31(28,29)22(6-9-23-10-7-22)19-15-20(27-11-13-30-14-12-27)26-21(25-19)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,15,23-24H,6-7,9-14H2,1H3
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM50341749
PNG
(3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpy...)
Show SMILES CCC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c1-3-14(2)29(27,28)17-11-9-15(10-12-17)18-13-23-20(22)19(25-18)21(26)24-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H2,22,23)(H,24,26)
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n/an/a 10n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM50341753
PNG
((R)-3-amino-N-phenyl-6-(4-((tetrahydrofuran-3-yl)s...)
Show SMILES Nc1ncc(nc1C(=O)Nc1ccccc1)-c1ccc(cc1)S(=O)(=O)[C@@H]1CCOC1
Show InChI InChI=1S/C21H20N4O4S/c22-20-19(21(26)24-15-4-2-1-3-5-15)25-18(12-23-20)14-6-8-16(9-7-14)30(27,28)17-10-11-29-13-17/h1-9,12,17H,10-11,13H2,(H2,22,23)(H,24,26)/t17-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM103490
PNG
(US8552004, 5.08 | US8552004, 5.09)
Show SMILES CNc1nc2cc(F)ccc2n1-c1nc(cc(n1)C1(CC1)S(N)(=C)=O)N1CCOC[C@H]1C
Show InChI InChI=1S/C21H26FN7O2S/c1-13-12-31-9-8-28(13)18-11-17(21(6-7-21)32(3,23)30)26-20(27-18)29-16-5-4-14(22)10-15(16)25-19(29)24-2/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H2,23,30)(H,24,25)/t13-,32?/m1/s1
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US Patent
n/an/a 10.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50341746
PNG
(3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazi...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H18N4O3S/c1-2-27(25,26)15-10-8-13(9-11-15)16-12-21-18(20)17(23-16)19(24)22-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21)(H,22,24)
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n/an/a 12n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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n/an/a 12n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


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


(Homo sapiens (Human))
BDBM103472
PNG
(US8552004, 3.01 | US8552004, 3.02)
Show SMILES CNc1nc2ccccc2n1-c1nc(cc(n1)C(C)(C)S(N)(=C)=O)N1CCOC[C@H]1C
Show InChI InChI=1S/C21H29N7O2S/c1-14-13-30-11-10-27(14)18-12-17(21(2,3)31(5,22)29)25-20(26-18)28-16-9-7-6-8-15(16)24-19(28)23-4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,22,29)(H,23,24)/t14-,31?/m1/s1
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n/an/a 12.8n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM245541
PNG
(US9428503, CN102399218A: Compound 94)
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n/an/a 12.9n/an/an/an/an/an/a



AstraZeneca AB

US Patent




US Patent US9428503 (2016)

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


(Homo sapiens (Human))
BDBM103468
PNG
(US8552004, 2.05 | US8552004, 2.06)
Show SMILES C[C@@H]1COCCN1c1cc(nc(n1)-c1cccc2[nH]ccc12)C1(CC1)S(N)(=C)=O
Show InChI InChI=1S/C21H25N5O2S/c1-14-13-28-11-10-26(14)19-12-18(21(7-8-21)29(2,22)27)24-20(25-19)16-4-3-5-17-15(16)6-9-23-17/h3-6,9,12,14,23H,2,7-8,10-11,13H2,1H3,(H2,22,27)/t14-,29?/m1/s1
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n/an/a 12.9n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50427317
PNG
(CHEMBL2325708)
Show SMILES CC(C)S(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1
Show InChI InChI=1S/C22H26N4O3S/c1-15(2)30(27,28)22(7-8-22)19-14-20(26-10-12-29-13-11-26)25-21(24-19)17-4-3-5-18-16(17)6-9-23-18/h3-6,9,14-15,23H,7-8,10-13H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide


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


(Homo sapiens (Human))
BDBM103471
PNG
(US8552004, 2.11)
Show SMILES C[C@@H]1COCCN1c1cc(nc(n1)-c1cncc2[nH]ccc12)C1(CC1)S(N)(=C)=O
Show InChI InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,23H,2,4-5,7-8,12H2,1H3,(H2,21,27)/t13-,29?/m1/s1
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n/an/a 13.8n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways...


US Patent US8552004 (2013)

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


(Homo sapiens (Human))
BDBM50044977
PNG
(CHEMBL3334621)
Show SMILES CC(C)(C#N)c1ccc(cc1)N1C(=O)OCc2cnc3ccc(cc3c12)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin)


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


(Homo sapiens (Human))
BDBM50341748
PNG
(3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyraz...)
Show SMILES CCCS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H20N4O3S/c1-2-12-28(26,27)16-10-8-14(9-11-16)17-13-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,21,22)(H,23,25)
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n/an/a 14n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


Citation and Details
More data for this
Ligand-Target Pair
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