Found 55 hits Enz. Inhib. hit(s) with all data for entry = 50047657 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)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK... |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181506
(CHEMBL3819038)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCc1cccc(Cl)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H24Cl2N6O2/c1-2-30(21(33)14-32)20-13-31(29-22(20)17-6-8-18(24)9-7-17)23(28-15-26)27-11-10-16-4-3-5-19(25)12-16/h3-9,12,20,32H,2,10-11,13-14H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
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)) | BDBM50180967
(CHEMBL3818487)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(19(35)10-34)18-9-33(31-20(18)12-3-4-16(23)17(24)5-12)22(29-11-28)30-14-6-13(25)7-15(8-14)36-21(26)27/h3-8,18,21,34H,2,9-10H2,1H3,(H,29,30)/t18-/m0/s1 | PDB
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| n/a | n/a | 19 | 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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181504
(CHEMBL3818898)Show SMILES CCCCN\C(=N\C#N)N1CC(N(CC)C(=O)CO)C(=N1)c1ccc(Cl)cc1 |c:19| Show InChI InChI=1S/C19H25ClN6O2/c1-3-5-10-22-19(23-13-21)26-11-16(25(4-2)17(28)12-27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16,27H,3-5,10-12H2,1-2H3,(H,22,23) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181502
(CHEMBL3818510)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)COC |c:6| Show InChI InChI=1S/C22H21Cl3N6O2/c1-3-30(20(32)12-33-2)19-11-31(29-21(19)14-4-6-15(23)7-5-14)22(27-13-26)28-16-8-9-17(24)18(25)10-16/h4-10,19H,3,11-12H2,1-2H3,(H,27,28) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180973
(CHEMBL3819284)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C23H23ClF2N6O3/c1-3-31(20(34)12-33)19-11-32(30-21(19)15-7-8-18(24)14(2)9-15)23(28-13-27)29-16-5-4-6-17(10-16)35-22(25)26/h4-10,19,22,33H,3,11-12H2,1-2H3,(H,28,29)/t19-/m0/s1 | PDB
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| n/a | n/a | 38 | 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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181505
(CHEMBL3819204)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCC1CC1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180968
(CHEMBL3818080)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(Cl)c(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H19Cl3F2N6O3/c1-2-32(19(35)10-34)17-9-33(31-20(17)12-3-5-14(23)16(25)7-12)22(29-11-28)30-13-4-6-15(24)18(8-13)36-21(26)27/h3-8,17,21,34H,2,9-10H2,1H3,(H,29,30)/t17-/m0/s1 | PDB
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| n/a | n/a | 44 | 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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181513
(CHEMBL3819237)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C21H19Cl3N6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-16(23)17(24)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27) | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180971
(CHEMBL3818322)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(19(35)11-34)18-10-33(31-20(18)13-6-7-16(23)17(24)8-13)21(29-12-28)30-14-4-3-5-15(9-14)36-22(25,26)27/h3-9,18,34H,2,10-11H2,1H3,(H,29,30)/t18-/m0/s1 | PDB
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| n/a | n/a | 50 | 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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181507
(CHEMBL3818421)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCCC(F)(F)F)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ... |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181511
(CHEMBL3819343)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(OC(F)F)cc1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-3-5-15(23)6-4-14)22(27-13-26)28-16-7-9-17(10-8-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181509
(CHEMBL3817930)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(F)c(Cl)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181512
(CHEMBL3819277 | US10023539, Example WO 2006/07235...)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180970
(CHEMBL3819554)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H22Cl2N6O3/c1-3-29(20(32)12-31)19-11-30(28-21(19)14-7-8-17(23)18(24)9-14)22(26-13-25)27-15-5-4-6-16(10-15)33-2/h4-10,19,31H,3,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1 | PDB
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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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180974
(CHEMBL3818092 | US10023539, Example 33.2)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H23ClF2N6O3/c1-3-31(20(34)12-33)19-11-32(30-21(19)15-7-8-18(24)14(2)9-15)23(28-13-27)29-16-5-4-6-17(10-16)35-22(25)26/h4-10,19,22,33H,3,11-12H2,1-2H3,(H,28,29) | PDB
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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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181508
(CHEMBL3818083 | US10023539, Example 4.2)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181510
(CHEMBL3818750)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc2OC(F)(F)Oc2c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H19ClF2N6O4/c1-2-30(19(33)11-32)16-10-31(29-20(16)13-3-5-14(23)6-4-13)21(27-12-26)28-15-7-8-17-18(9-15)35-22(24,25)34-17/h3-9,16,32H,2,10-11H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50180978
(CHEMBL3819515)Show SMILES FC(F)Oc1cccc(N\C(=N\C#N)N2CC(N3CNCC3=O)C(=N2)c2ccc(Cl)cc2)c1 |c:24| Show InChI InChI=1S/C21H18ClF2N7O2/c22-14-6-4-13(5-7-14)19-17(30-12-26-9-18(30)32)10-31(29-19)21(27-11-25)28-15-2-1-3-16(8-15)33-20(23)24/h1-8,17,20,26H,9-10,12H2,(H,27,28) | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180969
(CHEMBL3818526)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)n1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C21H19Cl2F2N7O3/c1-2-31(18(34)10-33)15-9-32(30-19(15)12-6-7-13(22)14(23)8-12)21(27-11-26)29-16-4-3-5-17(28-16)35-20(24)25/h3-8,15,20,33H,2,9-10H2,1H3,(H,27,28,29)/t15-/m0/s1 | PDB
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| n/a | n/a | 119 | 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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50396022
(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) | PDB
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| n/a | n/a | 120 | 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)) | BDBM50396022
(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) | PDB
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| n/a | n/a | 120 | 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) |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50181454
(CHEMBL3818932)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CN |c:6| Show InChI InChI=1S/C21H20Cl3N7O/c1-2-30(19(32)10-25)18-11-31(29-20(18)13-3-5-14(22)6-4-13)21(27-12-26)28-15-7-8-16(23)17(24)9-15/h3-9,18H,2,10-11,25H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
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)) | BDBM50180975
(CHEMBL3818176)Show SMILES CCN(C1CN(N=C1c1cc(C)c(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C24H25ClF2N6O3/c1-4-32(20(35)12-34)19-11-33(31-22(19)16-8-14(2)21(25)15(3)9-16)24(29-13-28)30-17-6-5-7-18(10-17)36-23(26)27/h5-10,19,23,34H,4,11-12H2,1-3H3,(H,29,30) | PDB
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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 | |
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 |
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)) | BDBM50181512
(CHEMBL3819277 | US10023539, Example WO 2006/07235...)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
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) |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180976
(CHEMBL3819310)Show SMILES CCN(C1CN(N=C1c1ccc(Br)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H21BrF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 1.10E+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 | |
Proteinase-activated receptor 1
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
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| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Antagonist activity at PAR1 (unknown origin) |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181501
(CHEMBL3818589)Show SMILES CCN([C@@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m1/s1 | PDB
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BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181509
(CHEMBL3817930)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(F)c(Cl)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C21H19Cl2FN6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-17(24)16(23)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27) | PDB
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| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181503
(CHEMBL3819513)Show SMILES CCCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:7| Show InChI InChI=1S/C23H23ClF2N6O3/c1-2-10-31(20(34)13-33)19-12-32(30-21(19)15-6-8-16(24)9-7-15)23(28-14-27)29-17-4-3-5-18(11-17)35-22(25)26/h3-9,11,19,22,33H,2,10,12-13H2,1H3,(H,28,29) | PDB
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| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181510
(CHEMBL3818750)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc2OC(F)(F)Oc2c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H19ClF2N6O4/c1-2-30(19(33)11-32)16-10-31(29-20(16)13-3-5-14(23)6-4-13)21(27-12-26)28-15-7-8-17-18(9-15)35-22(24,25)34-17/h3-9,16,32H,2,10-11H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181454
(CHEMBL3818932)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CN |c:6| Show InChI InChI=1S/C21H20Cl3N7O/c1-2-30(19(32)10-25)18-11-31(29-20(18)13-3-5-14(22)6-4-13)21(27-12-26)28-15-7-8-16(23)17(24)9-15/h3-9,18H,2,10-11,25H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50396022
(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) | PDB
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| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ... |
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)) | BDBM50181513
(CHEMBL3819237)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(Cl)c(Cl)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C21H19Cl3N6O2/c1-2-29(19(32)11-31)18-10-30(28-20(18)13-3-5-14(22)6-4-13)21(26-12-25)27-15-7-8-16(23)17(24)9-15/h3-9,18,31H,2,10-11H2,1H3,(H,26,27) | PDB
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| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180972
(CHEMBL3817978)Show SMILES CCN(C1CN(N=C1c1ccc2OCOc2c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H22F2N6O5/c1-2-30(20(33)11-32)17-10-31(29-21(17)14-6-7-18-19(8-14)35-13-34-18)23(27-12-26)28-15-4-3-5-16(9-15)36-22(24)25/h3-9,17,22,32H,2,10-11,13H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 4.20E+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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180978
(CHEMBL3819515)Show SMILES FC(F)Oc1cccc(N\C(=N\C#N)N2CC(N3CNCC3=O)C(=N2)c2ccc(Cl)cc2)c1 |c:24| Show InChI InChI=1S/C21H18ClF2N7O2/c22-14-6-4-13(5-7-14)19-17(30-12-26-9-18(30)32)10-31(29-19)21(27-11-25)28-15-2-1-3-16(8-15)33-20(23)24/h1-8,17,20,26H,9-10,12H2,(H,27,28) | PDB
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| n/a | n/a | 6.00E+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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181507
(CHEMBL3818421)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCCC(F)(F)F)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26) | PDB
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| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181505
(CHEMBL3819204)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\NCCC1CC1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C20H25ClN6O2/c1-2-26(18(29)12-28)17-11-27(20(24-13-22)23-10-9-14-3-4-14)25-19(17)15-5-7-16(21)8-6-15/h5-8,14,17,28H,2-4,9-12H2,1H3,(H,23,24) | PDB
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| n/a | n/a | 8.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50396022
(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) | PDB
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| n/a | n/a | <1.00E+4 | 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 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)) | BDBM50181500
(CHEMBL3817959)Show SMILES OCC(=O)NC1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |c:8| Show InChI InChI=1S/C20H17ClF2N6O3/c21-13-6-4-12(5-7-13)18-16(27-17(31)10-30)9-29(28-18)20(25-11-24)26-14-2-1-3-15(8-14)32-19(22)23/h1-8,16,19,30H,9-10H2,(H,25,26)(H,27,31) | PDB
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| n/a | n/a | 1.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181511
(CHEMBL3819343)Show SMILES CCN(C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1ccc(OC(F)F)cc1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-3-5-15(23)6-4-14)22(27-13-26)28-16-7-9-17(10-8-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28) | PDB
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| n/a | n/a | 1.58E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181453
(CHEMBL3818004)Show SMILES OCC(=O)N(CC1CC1)C1CN(N=C1c1ccc(Cl)cc1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |c:13| Show InChI InChI=1S/C24H23ClF2N6O3/c25-17-8-6-16(7-9-17)22-20(32(21(35)13-34)11-15-4-5-15)12-33(31-22)24(29-14-28)30-18-2-1-3-19(10-18)36-23(26)27/h1-3,6-10,15,20,23,34H,4-5,11-13H2,(H,29,30) | PDB
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| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50181504
(CHEMBL3818898)Show SMILES CCCCN\C(=N\C#N)N1CC(N(CC)C(=O)CO)C(=N1)c1ccc(Cl)cc1 |c:19| Show InChI InChI=1S/C19H25ClN6O2/c1-3-5-10-22-19(23-13-21)26-11-16(25(4-2)17(28)12-27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16,27H,3-5,10-12H2,1-2H3,(H,22,23) | PDB
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| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate aft... |
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 | |
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