Found 14 hits Enz. Inhib. hit(s) with Target = 'N-lysine methyltransferase SMYD2' and Ligand = 'BDBM50075102' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | <15 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Biotinaminohexanoyl-GSRAHSSHLKSKKGQSTSRH as substrate after 75 mi... |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890 BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00325 BindingDB Entry DOI: 10.7270/Q2M330R7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | <15 | n/a | n/a | n/a | n/a | n/a | n/a |
Punjabi University
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) using [3H]-p53 (361 to 380 residues) as substrate after 1 hr in presence of [3H]-SAM by scintillation proximity ... |
Eur J Med Chem 166: 351-368 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.069 BindingDB Entry DOI: 10.7270/Q2PZ5D8X |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | <15 | n/a | n/a | n/a | n/a | n/a | n/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... |
ACS Med Chem Lett 6: 695-700 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00124 BindingDB Entry DOI: 10.7270/Q2KP83X5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | <15 | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00325 BindingDB Entry DOI: 10.7270/Q2M330R7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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TBA
| Assay Description Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127598 BindingDB Entry DOI: 10.7270/Q2D79G39 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | 388 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890 BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113880 BindingDB Entry DOI: 10.7270/Q2B56PS9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) expressed in human U2OS cells assessed as reduction in p53 methylation by Western blot analysis |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890 BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00325 BindingDB Entry DOI: 10.7270/Q2M330R7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/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 |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00325 BindingDB Entry DOI: 10.7270/Q2M330R7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50075102
(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) | PDB
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| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description Inhibition of SMYD2 (unknown origin) using H4 as substrate after 2hrs in presence 3H-SAM of by scintillation proximity assay |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890 BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |