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Compile Data Set for Download or QSAR

Found 7 hits of ki data for polymerid = 5446   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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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0.503 -12.7 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.


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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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...


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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Article
PubMed
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


J Med Chem 54: 2320-30 (2011)

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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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...


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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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))
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...


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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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