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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with Target = 'N-lysine methyltransferase SMYD2' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive binding affinity to full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) after 90 mins by radioactive fil...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50095537
PNG
(CHEMBL3590526)
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 2.80n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50095536
PNG
(CHEMBL3590527)
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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n/an/a 5.60n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a<15n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using p53 (361 to 380) as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to p...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a<15n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) using Biotinaminohexanoyl- GSRAHSSHLKSKKGQSTSRH as...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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n/an/a 120n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human SMYD2 (1 to 433) expressed in Escherichia coli BL21Star(DE3) cells using p53 peptide as substrate after 9...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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n/an/a 120n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length SMYD2 (1 to 433) using biotin-aminohexanoyl GSRAHSSHLKSKKGQSTSRH as substrate after 75 mins by AlphaScree...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) by HMT assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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n/an/a 230n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50095634
PNG
(CHEMBL3590519)
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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n/an/a 440n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50075102
PNG
(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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n/an/a 600n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 in human KYSE-150 cells assessed as reduction of monomethylation of p53 K370 by sandwich ELISA method


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50095615
PNG
(CHEMBL3590524)
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 1.40E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50095633
PNG
(CHEMBL3590520)
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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n/an/a 2.20E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50095612
PNG
(CHEMBL3590525)
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 2.40E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50095635
PNG
(CHEMBL3590518)
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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n/an/a 3.10E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50095625
PNG
(CHEMBL3590523)
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 5.00E+3n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50095632
PNG
(CHEMBL3590521)
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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n/an/a 2.60E+4n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group f...


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


(Homo sapiens)
BDBM50051117
PNG
(CHEMBL3318285)
Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate by...


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Ligand-Target Pair
N-lysine methyltransferase SMYD2


(Homo sapiens)
BDBM50063670
PNG
(CHEMBL3397332)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1
Show InChI InChI=1/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/s2
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SMYD2 (unknown origin) by HMT assay


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


(Homo sapiens)
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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n/an/an/a 500n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full-length SMYD2 (1 to 433) by ITC analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)