Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 10 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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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
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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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
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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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