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Patent code US8598172

Compile Data Set for Download or QSAR
Found 6 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/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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US Patent
n/an/a 8n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))		BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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US Patent
n/an/a 30n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM108214
PNG
(US8598172, 1)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3cc(ccc3OC(F)(F)F)N3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C26H34F3N7O2/c1-4-22-25(37)34(3)23-17-30-26(32-24(23)36(22)19-7-5-6-8-19)31-21-15-20(35-13-11-33(2)12-14-35)10-9-18(21)16-29-38(27)28/h9-10,15,17,19,22H,4-8,11-14H2,1-3H3,(H,30,31,32)/t22-/m1/s1
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US Patent
n/an/a 32n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))		BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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US Patent
n/an/a 90n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))		BDBM108214
PNG
(US8598172, 1)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3cc(ccc3OC(F)(F)F)N3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C26H34F3N7O2/c1-4-22-25(37)34(3)23-17-30-26(32-24(23)36(22)19-7-5-6-8-19)31-21-15-20(35-13-11-33(2)12-14-35)10-9-18(21)16-29-38(27)28/h9-10,15,17,19,22H,4-8,11-14H2,1-3H3,(H,30,31,32)/t22-/m1/s1
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US Patent
n/an/a 1.13E+3n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))		BDBM108214
PNG
(US8598172, 1)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3cc(ccc3OC(F)(F)F)N3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C26H34F3N7O2/c1-4-22-25(37)34(3)23-17-30-26(32-24(23)36(22)19-7-5-6-8-19)31-21-15-20(35-13-11-33(2)12-14-35)10-9-18(21)16-29-38(27)28/h9-10,15,17,19,22H,4-8,11-14H2,1-3H3,(H,30,31,32)/t22-/m1/s1
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US Patent
n/an/a 1.29E+3n/an/an/an/a7.9n/a



Nerviano Medical Sciences S.r.l.

US Patent


Assay Description
The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.

US Patent US8598172 (2013)


BindingDB Entry DOI: 10.7270/Q2SJ1J7D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%