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Patent code US9598381

Compile Data Set for Download or QSAR
Found 18 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
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095537
PNG
(CHEMBL3590526 | US9598381, 1a (S enantiomer))
Show SMILES O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc1ccc(Cl)c(Cl)c1)c1cccc2NC(=O)COc12
Show InChI InChI=1S/C23H22N2O2/c26-23-21(22(27-25-23)15-9-11-24-12-10-15)14-20-18-7-3-1-5-16(18)13-17-6-2-4-8-19(17)20/h1-8,13,15,24H,9-12,14H2,(H,25,26)
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n/an/a 23n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095536
PNG
(CHEMBL3590527 | US9598381, 1 (racemate))
Show SMILES O[C@H](CNCCN(C1CCCCC1)C(=O)CCNCCc1ccc(Cl)c(Cl)c1)c1cccc2NC(=O)COc12
Show InChI InChI=1S/C20H22N2O2/c23-20-18(19(24-22-20)16-9-11-21-12-10-16)8-6-14-5-7-15-3-1-2-4-17(15)13-14/h1-5,7,13,16,21H,6,8-12H2,(H,22,23)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095635
PNG
(CHEMBL3590518 | US9598381, 2)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C28H36Cl2N4O4/c29-22-8-6-19(16-23(22)30)17-32-13-11-26(37)34(21-4-2-1-3-5-21)15-14-31-12-10-20-7-9-24(35)27-28(20)38-18-25(36)33-27/h6-9,16,21,31-32,35H,1-5,10-15,17-18H2,(H,33,36)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095635
PNG
(CHEMBL3590518 | US9598381, 2)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C28H36Cl2N4O4/c29-22-8-6-19(16-23(22)30)17-32-13-11-26(37)34(21-4-2-1-3-5-21)15-14-31-12-10-20-7-9-24(35)27-28(20)38-18-25(36)33-27/h6-9,16,21,31-32,35H,1-5,10-15,17-18H2,(H,33,36)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301823
PNG
( N-cyclohexyl-3-((2,3-dichlorophenethyl)amino)-N-(...)
Show SMILES Cc1cn2ccccc2c1CCNCCN(C1CCCCC1)C(=O)CCNCCc1cccc(Cl)c1Cl
Show InChI InChI=1S/C30H40Cl2N4O/c1-23-22-35-20-6-5-12-28(35)26(23)14-17-34-19-21-36(25-9-3-2-4-10-25)29(37)15-18-33-16-13-24-8-7-11-27(31)30(24)32/h5-8,11-12,20,22,25,33-34H,2-4,9-10,13-19,21H2,1H3
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n/an/a 3.44E+3n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095633
PNG
(CHEMBL3590520 | US9598381, 3)
Show SMILES Oc1ccc(CCNCCN(C2CCCC2)C(=O)CCNCCc2ccccc2)c2OCC(=O)Nc12
Show InChI InChI=1S/C28H38N4O4/c33-24-11-10-22(28-27(24)31-25(34)20-36-28)13-16-30-18-19-32(23-8-4-5-9-23)26(35)14-17-29-15-12-21-6-2-1-3-7-21/h1-3,6-7,10-11,23,29-30,33H,4-5,8-9,12-20H2,(H,31,34)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301822
PNG
(N-cyclobutyl-3-((3,4-dichlorophenethyl)amino)-N-(2...)
Show SMILES Oc1ccc(CCNCCN(C2CCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C27H34Cl2N4O4/c28-21-6-4-18(16-22(21)29)8-11-30-13-10-25(36)33(20-2-1-3-20)15-14-31-12-9-19-5-7-23(34)26-27(19)37-17-24(35)32-26/h4-7,16,20,30-31,34H,1-3,8-15,17H2,(H,32,35)
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n/an/a 3.79E+3n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095615
PNG
(CHEMBL3590524 | US9598381, 13)
Show SMILES Clc1ccc(CCNCCC(=O)N(CCNCCCN2CCCC2)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C17H16Cl2IN/c1-21(2)17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(20)8-14(12)17/h3-8,13,17H,9H2,1-2H3/t13-,17+/m0/s1
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n/an/a 7.42E+3n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301815
PNG
( N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(...)
Show SMILES Clc1ccc(CCNCCC(=O)N(CCN2CCN(CC2)c2cccc3NCCc23)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C31H43Cl2N5O/c32-27-10-9-24(23-28(27)33)11-14-34-15-13-31(39)38(25-5-2-1-3-6-25)22-19-36-17-20-37(21-18-36)30-8-4-7-29-26(30)12-16-35-29/h4,7-10,23,25,34-35H,1-3,5-6,11-22H2
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n/an/a 9.83E+3n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301797
PNG
(N-cyclopentyl-3-((3,4-dichlorophenethyl)amino)-N-(...)
Show SMILES Oc1ccc(CCNCCN(C2CCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C28H36Cl2N4O4/c29-22-7-5-19(17-23(22)30)9-12-31-14-11-26(37)34(21-3-1-2-4-21)16-15-32-13-10-20-6-8-24(35)27-28(20)38-18-25(36)33-27/h5-8,17,21,31-32,35H,1-4,9-16,18H2,(H,33,36)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095612
PNG
(CHEMBL3590525 | US9598381, 5)
Show SMILES Clc1ccc(CCNCCC(=O)N(CCNCCCN2CCCCC2)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C18H19Cl2N/c1-3-21(2)18-11-15(13-6-4-5-7-14(13)18)12-8-9-16(19)17(20)10-12/h4-10,15,18H,3,11H2,1-2H3/t15-,18-/m0/s1
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n/an/a 1.12E+4n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095625
PNG
(CHEMBL3590523 | US9598381, 6)
Show SMILES Clc1ccc(CCNCCC(=O)N(CCNCCN2CCCC2)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C23H21Cl2N/c1-26(15-16-7-3-2-4-8-16)23-14-20(18-9-5-6-10-19(18)23)17-11-12-21(24)22(25)13-17/h2-13,20,23H,14-15H2,1H3/t20-,23-/m0/s1
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n/an/a 1.21E+4n/an/an/an/an/an/a



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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301805
PNG
(N-(2-((4-cyanobenzyl)amino)ethyl)-N-cyclohexyl-((3...)
Show SMILES CC(NCCc1ccc(Cl)c(Cl)c1)C(=O)N(CCNCc1ccc(cc1)C#N)C1CCCCC1
Show InChI InChI=1S/C27H34Cl2N4O/c1-20(32-14-13-21-11-12-25(28)26(29)17-21)27(34)33(24-5-3-2-4-6-24)16-15-31-19-23-9-7-22(18-30)8-10-23/h7-12,17,20,24,31-32H,2-6,13-16,19H2,1H3
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301811
PNG
(N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2...)
Show SMILES CC1CNc2c(CC(C)(C)C)c(NCCN(C3CCCCC3)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)nn2C1
Show InChI InChI=1S/C31H48Cl2N6O/c1-22-20-36-30-25(19-31(2,3)4)29(37-39(30)21-22)35-16-17-38(24-8-6-5-7-9-24)28(40)13-15-34-14-12-23-10-11-26(32)27(33)18-23/h10-11,18,22,24,34,36H,5-9,12-17,19-21H2,1-4H3,(H,35,37)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095634
PNG
(CHEMBL3590519 | US9598381, 11)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccccc2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H40N4O4/c34-25-12-11-23(29-28(25)32-26(35)21-37-29)14-17-31-19-20-33(24-9-5-2-6-10-24)27(36)15-18-30-16-13-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,24,30-31,34H,2,5-6,9-10,13-21H2,(H,32,35)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301812
PNG
((S)-N-cyclohexyl-3-(phenethylamino)-N-(2-(2-((pyri...)
Show SMILES O=C(CCNCCc1ccccc1)N(CCN1CC[C@H]1COc1cccnc1)C1CCCCC1
Show InChI InChI=1S/C28H40N4O2/c33-28(14-18-29-17-13-24-8-3-1-4-9-24)32(25-10-5-2-6-11-25)21-20-31-19-15-26(31)23-34-27-12-7-16-30-22-27/h1,3-4,7-9,12,16,22,25-26,29H,2,5-6,10-11,13-15,17-21,23H2/t26-/m0/s1
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM301813
PNG
(N-cyclohexyl-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro...)
Show SMILES COCCC(=O)N(CCNCCc1ccc(O)c2NC(=O)COc12)C1CCCCC1
Show InChI InChI=1S/C22H33N3O5/c1-29-14-10-20(28)25(17-5-3-2-4-6-17)13-12-23-11-9-16-7-8-18(26)21-22(16)30-15-19(27)24-21/h7-8,17,23,26H,2-6,9-15H2,1H3,(H,24,27)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50095632
PNG
(CHEMBL3590521 | US9598381, 14)
Show SMILES Oc1ccc(CCNCCN(C2CCC2)C(=O)CCNCCc2ccccc2)c2OCC(=O)Nc12
Show InChI InChI=1S/C27H36N4O4/c32-23-10-9-21(27-26(23)30-24(33)19-35-27)12-15-29-17-18-31(22-7-4-8-22)25(34)13-16-28-14-11-20-5-2-1-3-6-20/h1-3,5-6,9-10,22,28-29,32H,4,7-8,11-19H2,(H,30,33)
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Assay Description
Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To...


US Patent US9598381 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%