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USPatent US8546434

Compile data set for download or QSAR
Found 14 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
kinesin spindle protein


(Homo sapiens)
BDBM103307
PNG
(US8546434, 4)
Show SMILES C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F)C(C)(C)C
Show InChI InChI=1S/C28H34F3N5O2/c1-17(37)27(38)35(16-19-13-32-14-23(19)31)24(28(2,3)4)26-33-25(21-12-20(29)10-11-22(21)30)34-36(26)15-18-8-6-5-7-9-18/h5-12,17,19,23-24,32,37H,13-16H2,1-4H3/t17-,19-,23-,24-/m0/s1
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US Patent
n/an/a 0.600n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34539
PNG
(US8546434, 13)
Show SMILES COC(C)(C)[C@@H](N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1)c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F
Show InChI InChI=1S/C13H17N3O3S2/c1-13(2,3)11-14-15-12(20-11)16-21(17,18)10-7-5-9(19-4)6-8-10/h5-8H,1-4H3,(H,15,16)
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n/an/a 0.690n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM103306
PNG
(US8546434, 3)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F)C(C)(C)C
Show InChI InChI=1S/C32H40F4N6O2/c1-19-15-40(16-20(2)44-19)31(43)41(18-22-13-37-14-27(22)36)28(32(3,4)5)30-38-29(25-12-24(34)9-10-26(25)35)39-42(30)17-21-7-6-8-23(33)11-21/h6-12,19-20,22,27-28,37H,13-18H2,1-5H3/t19-,20+,22-,27-,28-/m0/s1
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n/an/a 0.740n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM103305
PNG
(US8546434, 2)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F)C(C)(C)C
Show InChI InChI=1S/C32H41F3N6O2/c1-20-16-39(17-21(2)43-20)31(42)40(19-23-14-36-15-27(23)35)28(32(3,4)5)30-37-29(25-13-24(33)11-12-26(25)34)38-41(30)18-22-9-7-6-8-10-22/h6-13,20-21,23,27-28,36H,14-19H2,1-5H3/t20-,21+,23-,27-,28-/m0/s1
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n/an/a 0.830n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM103309
PNG
(US8546434, 6)
Show SMILES C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F)C(C)(C)C
Show InChI InChI=1S/C28H33F4N5O2/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)4)26-34-25(21-11-20(30)8-9-22(21)31)35-37(26)14-17-6-5-7-19(29)10-17/h5-11,16,18,23-24,33,38H,12-15H2,1-4H3/t16-,18-,23-,24-/m0/s1
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n/an/a 0.830n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34538
PNG
(US8546434, 12)
Show SMILES COC(C)(C)[C@@H](N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O)c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F
Show InChI InChI=1S/C22H19ClN4O3S/c23-14-4-3-5-15(12-14)27-21(29)20-19(16-6-1-2-7-17(16)24-20)25-22(27)31-13-18(28)26-8-10-30-11-9-26/h1-7,12,24H,8-11,13H2
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n/an/a 0.870n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34536
PNG
(US8546434, 10)
Show SMILES COC(C)(C)[C@@H](N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1)c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F
Show InChI InChI=1S/C15H23N5O4S/c1-18-12-11(13(21)17-14(18)22)20(5-7-23-2)15(16-12)25-10-6-19-3-8-24-9-4-19/h3-10H2,1-2H3,(H,17,21,22)
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM103304
PNG
(US8546434, 1)
Show SMILES CC(C)(C)[C@@H](N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1)c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F
Show InChI InChI=1S/C30H36F3N5O2/c1-30(2,3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-40-25)28-35-27(22-14-21(31)11-12-23(22)32)36-38(28)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,24-26,34H,7,10,13,15-18H2,1-3H3/t20-,24-,25?,26-/m0/s1
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n/an/a 0.960n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34532
PNG
(US8546434, 7)
Show SMILES COC(C)(C)[C@@H](N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1)c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F
Show InChI InChI=1S/C15H16N4O2S2/c1-8(2)23-13-10-12(18(3)15(21)19(4)14(10)20)16-11(17-13)9-6-5-7-22-9/h5-8H,1-4H3
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n/an/a 1.23n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34537
PNG
(US8546434, 11)
Show SMILES COC(C)(C)[C@@H](N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1)c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F
Show InChI InChI=1S/C21H27N5O2S/c1-15-6-8-16(9-7-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-13-12-25-10-4-3-5-11-25/h6-9H,3-5,10-14H2,1-2H3,(H,23,27,28)
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM103308
PNG
(US8546434, 5)
Show SMILES CC(C)(C)[C@@H](N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1)c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F
Show InChI InChI=1S/C30H35F4N5O2/c1-30(2,3)26(38(17-19-14-35-15-24(19)34)29(40)25-8-5-11-41-25)28-36-27(22-13-21(32)9-10-23(22)33)37-39(28)16-18-6-4-7-20(31)12-18/h4,6-7,9-10,12-13,19,24-26,35H,5,8,11,14-17H2,1-3H3/t19-,24-,25?,26-/m0/s1
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n/an/a 1.46n/an/an/an/a7.537



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34534
PNG
(US8546434, 8)
Show SMILES COC(C)(C)[C@@H](N(CC[C@H](N)CF)C(=O)[C@H](C)O)c1nc(nn1Cc1cccc(F)c1)-c1cc(F)ccc1F
Show InChI InChI=1S/C16H16N4OS/c1-4-7-22-16-18-14-13(15(21)19-16)9-17-20(14)12-6-5-10(2)11(3)8-12/h4-6,8-9,17H,1,7H2,2-3H3
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Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34540
PNG
(US8546434, 14)
Show SMILES COC(C)(C)[C@@H](N(CC[C@H](N)CF)C(=O)[C@H](C)O)c1nc(nn1Cc1ccccc1)-c1cc(F)ccc1F
Show InChI InChI=1S/C18H22N2O/c1-5-14-9-6-8-13(2)17(14)19-18(21)15-10-7-11-16(12-15)20(3)4/h6-12H,5H2,1-4H3,(H,19,21)
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n/an/a 2.34n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM34535
PNG
(US8546434, 9)
Show SMILES CCN1C[C@H](F)[C@H](CN([C@@H](c2nc(nn2Cc2cccc(F)c2)-c2cc(F)ccc2F)C(C)(C)OC)C(=O)[C@@H]2CCCO2)C1
Show InChI InChI=1S/C23H17N3O4S/c1-12-16(22(29)30-2)18(13-8-4-3-5-9-13)26-21(28)19(31-23(26)24-12)17-14-10-6-7-11-15(14)25-20(17)27/h3-11,18H,1-2H3,(H,25,27)/b19-17+
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n/an/a 49.4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In vitro activity assay using KSP.


US Patent US8546434 (2013)


BindingDB Entry DOI: 10.7270/Q25D8QG9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%