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Patent code US8614220

Compile Data Set for Download or QSAR
Found 15 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))
BDBM50329914
PNG
(1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluor...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C23H25F3N8O2/c1-32-7-9-34(10-8-32)14-4-6-17(36-23(24,25)26)16(11-14)29-22-28-12-13-3-5-15-19(21(27)35)31-33(2)20(15)18(13)30-22/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30)
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US Patent
n/an/a 1n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50329929
PNG
(8-(5-(piperazin-1-yl)-2-(trifluoromethoxy)phenylam...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C=C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C24H25F3N8O2/c1-3-35-21-16(20(32-35)22(28)36)6-4-14-13-29-23(31-19(14)21)30-17-12-15(34-10-8-33(2)9-11-34)5-7-18(17)37-24(25,26)27/h3,5,7,12-13H,1,4,6,8-11H2,2H3,(H2,28,36)(H,29,30,31)
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n/an/a 1n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50329915
PNG
(1-methyl-8-(5-(piperazin-1-yl)-2-(trifluoromethoxy...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(ccc4OC(F)(F)F)N4CCNCC4)nc3-c12
Show InChI InChI=1S/C22H23F3N8O2/c1-32-19-14(18(31-32)20(26)34)4-2-12-11-28-21(30-17(12)19)29-15-10-13(33-8-6-27-7-9-33)3-5-16(15)35-22(23,24)25/h3,5,10-11,27H,2,4,6-9H2,1H3,(H2,26,34)(H,28,29,30)
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n/an/a 2n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50343559
PNG
(1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
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US Patent
n/an/a 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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41577
PNG
(US8614220, A98B1C3Z)
Show SMILES CN1CCN(CC1)c1ccc(C)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C([O-])=O)c1
Show InChI InChI=1S/C29H35N3O5/c1-31(20-22-16-24(35-2)27(37-4)25(17-22)36-3)28(33)23-10-11-26(30-19-23)32-14-12-29(34,13-15-32)18-21-8-6-5-7-9-21/h5-11,16-17,19,34H,12-15,18,20H2,1-4H3
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n/an/a 5n/an/an/an/a3.0n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50329913
PNG
(1-(2-fluoroethyl)-8-(5-(piperazin-1-yl)-2-(trifluo...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCF)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C24H26F4N8O2/c1-34-8-10-35(11-9-34)15-3-5-18(38-24(26,27)28)17(12-15)31-23-30-13-14-2-4-16-20(22(29)37)33-36(7-6-25)21(16)19(14)32-23/h3,5,12-13H,2,4,6-11H2,1H3,(H2,29,37)(H,30,31,32)
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n/an/a 5n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41579
PNG
(US8614220, A47B1C1Z)
Show SMILES COc1ccc(CO)cc1Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C20H20IN3O4/c1-26-17-8-14(9-18(27-2)19(17)28-3)20(25)23-16-10-22-24(12-16)11-13-5-4-6-15(21)7-13/h4-10,12H,11H2,1-3H3,(H,23,25)
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n/an/a 7n/an/an/an/a3.0n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50343568
PNG
(1-methyl-8-(5-(1-methyl-1,2,3,6-tetrahydropyridin-...)
Show SMILES CN1CCC(=CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 |c:4|
Show InChI InChI=1S/C24H24F3N7O2/c1-33-9-7-13(8-10-33)14-4-6-18(36-24(25,26)27)17(11-14)30-23-29-12-15-3-5-16-20(22(28)35)32-34(2)21(16)19(15)31-23/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H2,28,35)(H,29,30,31)
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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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41575
PNG
(CHEMBL1094408 | US8614220, A85B1C1Z)
Show SMILES COc1ccc(cc1Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H19F3N4O4/c1-12-16(13(2)33-28-12)10-29-17-5-4-15(7-18(17)32-11-20(29)30)21(31)27-9-14-3-6-19(26-8-14)22(23,24)25/h3-8H,9-11H2,1-2H3,(H,27,31)
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US Patent
n/an/a 10n/an/an/an/a3.0n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM139106
PNG
(US8614220, A51B1C3Z)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C([O-])=O)c1
Show InChI InChI=1S/C23H24F3N7O3/c1-31-7-9-33(10-8-31)14-4-6-17(36-23(24,25)26)16(11-14)28-22-27-12-13-3-5-15-19(21(34)35)30-32(2)20(15)18(13)29-22/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,34,35)(H,27,28,29)/p-1
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n/an/a 10n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50329916
PNG
(1-(2-chloroethyl)-8-(5-(piperazin-1-yl)-2-(trifluo...)
Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCCl)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C24H26ClF3N8O2/c1-34-8-10-35(11-9-34)15-3-5-18(38-24(26,27)28)17(12-15)31-23-30-13-14-2-4-16-20(22(29)37)33-36(7-6-25)21(16)19(14)32-23/h3,5,12-13H,2,4,6-11H2,1H3,(H2,29,37)(H,30,31,32)
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n/an/a 13n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50318085
PNG
(1-Methyl-8-[(2-methylphenyl)amino]-4,5-dihydro-1H-...)
Show SMILES Cc1ccccc1Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H18N6O/c1-10-5-3-4-6-13(10)21-18-20-9-11-7-8-12-15(17(19)25)23-24(2)16(12)14(11)22-18/h3-6,9H,7-8H2,1-2H3,(H2,19,25)(H,20,21,22)
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n/an/a 14n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM139107
PNG
(US8614220, A85B1C4Z)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3cc(ccc3OC)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C24H30N8O2/c1-25-23(33)21-17-7-5-15-14-26-24(28-20(15)22(17)31(3)29-21)27-18-13-16(6-8-19(18)34-4)32-11-9-30(2)10-12-32/h6,8,13-14H,5,7,9-12H2,1-4H3,(H,25,33)(H,26,27,28)
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n/an/a 26n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41576
PNG
(US8614220, A45B2C1Z)
Show SMILES NC(=O)c1nn(CCF)c-2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc-21
Show InChI InChI=1S/C29H32F3N3O5/c1-34(18-19-14-23(38-2)26(40-4)24(15-19)39-3)27(36)20-8-9-25(33-17-20)35-12-10-28(37,11-13-35)21-6-5-7-22(16-21)29(30,31)32/h5-9,14-17,37H,10-13,18H2,1-4H3
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n/an/a 26n/an/an/an/a3.0n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41578
PNG
(US8614220, A101B1C1Z)
Show SMILES CN(C)CCCN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C26H29N3O4/c1-28(16-18-13-22(31-2)25(33-4)23(14-18)32-3)26(30)20-9-10-24(27-15-20)29-12-11-19-7-5-6-8-21(19)17-29/h5-10,13-15H,11-12,16-17H2,1-4H3
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n/an/a 46n/an/an/an/a3.0n/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.Speci...


US Patent US8614220 (2013)


BindingDB Entry DOI: 10.7270/Q23J3BNV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%