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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'sheldrake' and Initial = 'pw'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (Human))
BDBM50401448
PNG
(CHEMBL2203764)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C2CC2)no1
Show InChI InChI=1S/C22H25ClN8O/c1-13-9-15(28-32-13)11-30-5-7-31(8-6-30)20-17(23)10-24-22-19(20)25-21(26-22)16-12-29(2)27-18(16)14-3-4-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401447
PNG
(CHEMBL2203767)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H33ClN8O/c1-3-33-8-12-35(13-9-33)22-6-4-20(5-7-22)26-30-24-25(23(28)17-29-27(24)31-26)36-14-10-34(11-15-36)18-21-16-19(2)37-32-21/h4-7,16-17H,3,8-15,18H2,1-2H3,(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401446
PNG
(CHEMBL2207499)
Show SMILES Cc1nonc1CN1CCN(CC1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)24-11)18-22-16-17(14(20)8-21-19(16)23-18)29-6-4-28(5-7-29)10-15-12(2)25-30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401445
PNG
(CHEMBL2203765)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(cc2)N2CCOCC2)no1
Show InChI InChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401444
PNG
(CHEMBL2203766)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H31BrN8O2/c1-18-15-21(32-38-18)17-33-7-9-36(10-8-33)25-23(28)16-29-27-24(25)30-26(31-27)20-3-5-22(6-4-20)35-13-11-34(12-14-35)19(2)37/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,30,31)
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106952
PNG
(US8592581, 3)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27ClN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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n/an/a 10n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401443
PNG
(CHEMBL2203770)
Show SMILES CN1CCN(CC1)c1ccc(cc1F)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H30ClFN8O/c1-17-13-19(32-37-17)16-34-7-11-36(12-8-34)24-20(27)15-29-26-23(24)30-25(31-26)18-3-4-22(21(28)14-18)35-9-5-33(2)6-10-35/h3-4,13-15H,5-12,16H2,1-2H3,(H,29,30,31)
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n/an/a 11n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401442
PNG
(CHEMBL2203768)
Show SMILES COCCN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C28H35BrN8O2/c1-20-17-22(33-39-20)19-35-9-13-37(14-10-35)26-24(29)18-30-28-25(26)31-27(32-28)21-3-5-23(6-4-21)36-11-7-34(8-12-36)15-16-38-2/h3-6,17-18H,7-16,19H2,1-2H3,(H,30,31,32)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401441
PNG
(CHEMBL2207518)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C20H23ClN8O/c1-12-8-14(26-30-12)10-28-4-6-29(7-5-28)18-16(21)9-22-20-17(18)23-19(24-20)15-11-27(3)25-13(15)2/h8-9,11H,4-7,10H2,1-3H3,(H,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401440
PNG
(CHEMBL2207506)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2cncn2C)no1
Show InChI InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106950
PNG
(US8592581, 1)
Show SMILES CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/s2
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US Patent
n/an/a 20n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106953
PNG
(US8592581, 4)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27FN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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US Patent
n/an/a 20n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401439
PNG
(CHEMBL2207504)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1
Show InChI InChI=1S/C20H22ClN9/c1-13-15(11-28(2)27-13)19-25-17-18(16(21)9-24-20(17)26-19)30-5-3-29(4-6-30)10-14-7-22-12-23-8-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,25,26)
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n/an/a 22n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401438
PNG
(CHEMBL2203775)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C26H31ClN8O/c1-18-14-20(31-36-18)17-33-8-12-35(13-9-33)24-22(27)16-28-26-23(24)29-25(30-26)19-4-3-5-21(15-19)34-10-6-32(2)7-11-34/h3-5,14-16H,6-13,17H2,1-2H3,(H,28,29,30)
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n/an/a 26n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401437
PNG
(CHEMBL2207505)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cnccn4)CC3)c2[nH]1
Show InChI InChI=1S/C20H22ClN9/c1-13-15(12-28(2)27-13)19-25-17-18(16(21)10-24-20(17)26-19)30-7-5-29(6-8-30)11-14-9-22-3-4-23-14/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,24,25,26)
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n/an/a 27n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401421
PNG
(CHEMBL2207503)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase autophosphorylation at T288 in human HeLa cells


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401436
PNG
(CHEMBL2203769)
Show SMILES C[C@H]1CN(CCN1)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1/C26H31ClN8O/c1-17-15-35(8-7-28-17)21-5-3-19(4-6-21)25-30-23-24(22(27)14-29-26(23)31-25)34-11-9-33(10-12-34)16-20-13-18(2)36-32-20/h3-6,13-14,17,28H,7-12,15-16H2,1-2H3,(H,29,30,31)/t17-/s2
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n/an/a 34n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401435
PNG
(CHEMBL2207516)
Show SMILES CC(C)n1cc(cn1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C21H25ClN8O/c1-13(2)30-11-15(9-24-30)20-25-18-19(17(22)10-23-21(18)26-20)29-6-4-28(5-7-29)12-16-8-14(3)31-27-16/h8-11,13H,4-7,12H2,1-3H3,(H,23,25,26)
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n/an/a 35n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401421
PNG
(CHEMBL2207503)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a 38n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106958
PNG
(US8592581, 9)
Show SMILES CC[C@H](Nc1nc(NCc2ccncc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-6-8-20-9-7-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/s2
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n/an/a 40n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106960
PNG
(US8592581, 11)
Show SMILES CC[C@H](Nc1nc(NCc2ccc(nc2)C(F)(F)F)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29)/t12-,14+/s2
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n/an/a 40n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106956
PNG
(US8592581, 7)
Show SMILES CC[C@H](Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C17H28N6O/c1-5-13(11(4)24)20-17-21-15(18-8-12-6-7-12)14-16(22-17)23(9-19-14)10(2)3/h9-13,24H,5-8H2,1-4H3,(H2,18,20,21,22)/t11-,13+/s2
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n/an/a 40n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401434
PNG
(CHEMBL2207500)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ncon4)CC3)c2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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n/an/a 40n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401433
PNG
(CHEMBL2207515)
Show SMILES CCn1cc(cn1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C20H23ClN8O/c1-3-29-11-14(9-23-29)19-24-17-18(16(21)10-22-20(17)25-19)28-6-4-27(5-7-28)12-15-8-13(2)30-26-15/h8-11H,3-7,12H2,1-2H3,(H,22,24,25)
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n/an/a 41n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401432
PNG
(CHEMBL2207514)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cnn(C)c2)no1
Show InChI InChI=1S/C19H21ClN8O/c1-12-7-14(25-29-12)11-27-3-5-28(6-4-27)17-15(20)9-21-19-16(17)23-18(24-19)13-8-22-26(2)10-13/h7-10H,3-6,11H2,1-2H3,(H,21,23,24)
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n/an/a 45n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401431
PNG
(CHEMBL2207517)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cnn(CC(F)F)c2)no1
Show InChI InChI=1S/C20H21ClF2N8O/c1-12-6-14(28-32-12)10-29-2-4-30(5-3-29)18-15(21)8-24-20-17(18)26-19(27-20)13-7-25-31(9-13)11-16(22)23/h6-9,16H,2-5,10-11H2,1H3,(H,24,26,27)
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n/an/a 45n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401430
PNG
(CHEMBL2203774)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cccc(CN3CCOCC3)c2)no1
Show InChI InChI=1S/C26H30ClN7O2/c1-18-13-21(31-36-18)17-32-5-7-34(8-6-32)24-22(27)15-28-26-23(24)29-25(30-26)20-4-2-3-19(14-20)16-33-9-11-35-12-10-33/h2-4,13-15H,5-12,16-17H2,1H3,(H,28,29,30)
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n/an/a 47n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106959
PNG
(US8592581, 10)
Show SMILES CC[C@H](Nc1nc(NCc2cc(C)nc(C)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-23-18)12(2)3)22-10-16-8-13(4)24-14(5)9-16/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,22,25,26,27)/t15-,17+/s2
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n/an/a 50n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106961
PNG
(US8592581, 12)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(C)n2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H29N7O/c1-6-16(14(5)28)24-20-25-18(21-10-15-9-7-8-13(4)23-15)17-19(26-20)27(11-22-17)12(2)3/h7-9,11-12,14,16,28H,6,10H2,1-5H3,(H2,21,24,25,26)/t14-,16+/s2
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n/an/a 50n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106955
PNG
(US8592581, 6)
Show SMILES CC[C@H](Nc1nc(NC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C16H26N6O/c1-5-12(10(4)23)19-16-20-14(18-11-6-7-11)13-15(21-16)22(8-17-13)9(2)3/h8-12,23H,5-7H2,1-4H3,(H2,18,19,20,21)/t10-,12+/s2
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n/an/a 50n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401429
PNG
(CHEMBL2207501)
Show SMILES Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C)no1
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)25-11)18-23-16-17(14(20)8-21-19(16)24-18)29-6-4-28(5-7-29)10-15-22-12(2)30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,23,24)
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n/an/a 52n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401428
PNG
(CHEMBL2203773)
Show SMILES CN(C)Cc1cccc(c1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C24H28ClN7O/c1-16-11-19(29-33-16)15-31-7-9-32(10-8-31)22-20(25)13-26-24-21(22)27-23(28-24)18-6-4-5-17(12-18)14-30(2)3/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,26,27,28)
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n/an/a 54n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM106952
PNG
(US8592581, 3)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27ClN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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n/an/a 60n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401427
PNG
(CHEMBL2207508)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2ccoc2)no1
Show InChI InChI=1S/C19H19ClN6O2/c1-12-8-14(24-28-12)10-25-3-5-26(6-4-25)17-15(20)9-21-19-16(17)22-18(23-19)13-2-7-27-11-13/h2,7-9,11H,3-6,10H2,1H3,(H,21,22,23)
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n/an/a 68n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM106953
PNG
(US8592581, 4)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27FN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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n/an/a 80n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401426
PNG
(CHEMBL2203771)
Show SMILES CN1CCN(CC1)c1ccc(-c2nc3ncc(Cl)c(N4CCN(Cc5cc(C)on5)CC4)c3[nH]2)c(F)c1
Show InChI InChI=1S/C26H30ClFN8O/c1-17-13-18(32-37-17)16-34-7-11-36(12-8-34)24-21(27)15-29-26-23(24)30-25(31-26)20-4-3-19(14-22(20)28)35-9-5-33(2)6-10-35/h3-4,13-15H,5-12,16H2,1-2H3,(H,29,30,31)
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n/an/a 87n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106965
PNG
(US8592581, 16)
Show SMILES CCC(Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(F)(F)F
Show InChI InChI=1/C19H24F3N7O/c1-4-13(15(30)19(20,21)22)26-18-27-16(24-9-12-6-5-7-23-8-12)14-17(28-18)29(10-25-14)11(2)3/h5-8,10-11,13,15,30H,4,9H2,1-3H3,(H2,24,26,27,28)
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n/an/a 90n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106950
PNG
(US8592581, 1)
Show SMILES CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/s2
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n/an/a 90n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401425
PNG
(CHEMBL2207502)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ncn(C)n4)CC3)c2[nH]1
Show InChI InChI=1S/C19H23ClN10/c1-12-13(9-27(2)25-12)18-23-16-17(14(20)8-21-19(16)24-18)30-6-4-29(5-7-30)10-15-22-11-28(3)26-15/h8-9,11H,4-7,10H2,1-3H3,(H,21,23,24)
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n/an/a 93n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM106950
PNG
(US8592581, 1)
Show SMILES CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/s2
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n/an/a 100n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106952
PNG
(US8592581, 3)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27ClN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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n/an/a 100n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401424
PNG
(CHEMBL2207512)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2ccn(C)n2)no1
Show InChI InChI=1S/C19H21ClN8O/c1-12-9-13(25-29-12)11-27-5-7-28(8-6-27)17-14(20)10-21-19-16(17)22-18(23-19)15-3-4-26(2)24-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,22,23)
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n/an/a 118n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106953
PNG
(US8592581, 4)
Show SMILES CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H27FN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/s2
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n/an/a 120n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401423
PNG
(CHEMBL2203772)
Show SMILES CN(C)CCOc1cccc(c1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C25H30ClN7O2/c1-17-13-19(30-35-17)16-32-7-9-33(10-8-32)23-21(26)15-27-25-22(23)28-24(29-25)18-5-4-6-20(14-18)34-12-11-31(2)3/h4-6,13-15H,7-12,16H2,1-3H3,(H,27,28,29)
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n/an/a 130n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401422
PNG
(CHEMBL2207513)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2ccnn2C)no1
Show InChI InChI=1S/C19H21ClN8O/c1-12-9-13(25-29-12)11-27-5-7-28(8-6-27)17-14(20)10-21-19-16(17)23-18(24-19)15-3-4-22-26(15)2/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,23,24)
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n/an/a 147n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50401421
PNG
(CHEMBL2207503)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a 148n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase-mediated Histone H3 phosphorylation at S10 in human HeLa cells


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106957
PNG
(US8592581, 8)
Show SMILES CC[C@H](Nc1nc(NC2CCC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C17H28N6O/c1-5-13(11(4)24)20-17-21-15(19-12-7-6-8-12)14-16(22-17)23(9-18-14)10(2)3/h9-13,24H,5-8H2,1-4H3,(H2,19,20,21,22)/t11-,13+/s2
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n/an/a 160n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM106960
PNG
(US8592581, 11)
Show SMILES CC[C@H](Nc1nc(NCc2ccc(nc2)C(F)(F)F)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29)/t12-,14+/s2
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n/an/a 250n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM106955
PNG
(US8592581, 6)
Show SMILES CC[C@H](Nc1nc(NC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Show InChI InChI=1/C16H26N6O/c1-5-12(10(4)23)19-16-20-14(18-11-6-7-11)13-15(21-16)22(8-17-13)9(2)3/h8-12,23H,5-7H2,1-4H3,(H2,18,19,20,21)/t10-,12+/s2
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n/an/a 270n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM106963
PNG
(US8592581, 14)
Show SMILES C[C@@H](O)CNc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1/C17H23N7O/c1-11(2)24-10-21-14-15(19-9-13-5-4-6-18-8-13)22-17(23-16(14)24)20-7-12(3)25/h4-6,8,10-12,25H,7,9H2,1-3H3,(H2,19,20,22,23)/t12-/s2
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n/an/a 290n/an/an/an/a7.530



Cyclacel Limited; Cancer Research Technology Limited

US Patent


Assay Description
To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates u...


US Patent US8592581 (2013)


BindingDB Entry DOI: 10.7270/Q25X27J9
More data for this
Ligand-Target Pair
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