Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'köhr' and Initial = 's'   

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))	BDBM283143 ((2R)—N-[1-{N′-cyano-N-[3-(difluorometho...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)O |r,w:3.2,c:6| Show InChI InChI=1S/C23H22Cl2F2N6O3/c1-3-32(21(35)13(2)34)19-11-33(31-20(19)14-7-8-17(24)18(25)9-14)23(29-12-28)30-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22,34H,3,11H2,1-2H3,(H,29,30)/t13-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.64	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283194 (Rac-N-[1-(N′-cyano-N-{5-(difluoromethoxy)-2-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OCCCN(C)C)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C27H31Cl2F2N7O4/c1-4-37(24(40)15-39)22-14-38(35-25(22)17-6-8-19(28)20(29)12-17)27(33-16-32)34-21-13-18(42-26(30)31)7-9-23(21)41-11-5-10-36(2)3/h6-9,12-13,22,26,39H,4-5,10-11,14-15H2,1-3H3,(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.55	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283173 (N-[1-{N′-cyano-N-[2-methoxy-5-(trifluorometh...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.65	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor [E709Y] (Homo sapiens (Human))	BDBM245167 (US9428460, 23) Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)| Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283196 (Rac-N-[1-(N′-cyano-N-{2-[(1-methylpiperidin-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC1CCN(C)CC1)C(F)(F)F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C28H30Cl2F3N7O3/c1-3-39(25(42)15-41)23-14-40(37-26(23)17-4-6-20(29)21(30)12-17)27(35-16-34)36-22-13-18(28(31,32)33)5-7-24(22)43-19-8-10-38(2)11-9-19/h4-7,12-13,19,23,41H,3,8-11,14-15H2,1-2H3,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.09	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283172 (Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.98	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283169 (Rac-N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12.5	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283143 ((2R)—N-[1-{N′-cyano-N-[3-(difluorometho...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)O |r,w:3.2,c:6| Show InChI InChI=1S/C23H22Cl2F2N6O3/c1-3-32(21(35)13(2)34)19-11-33(31-20(19)14-7-8-17(24)18(25)9-14)23(29-12-28)30-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22,34H,3,11H2,1-2H3,(H,29,30)/t13-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283139 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)N |r,c:6| Show InChI InChI=1S/C23H23Cl2F2N7O2/c1-3-33(21(35)13(2)29)19-11-34(32-20(19)14-7-8-17(24)18(25)9-14)23(30-12-28)31-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22H,3,11,29H2,1-2H3,(H,30,31)/t13-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13.2	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283139 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)[C@@H](C)N |r,c:6| Show InChI InChI=1S/C23H23Cl2F2N7O2/c1-3-33(21(35)13(2)29)19-11-34(32-20(19)14-7-8-17(24)18(25)9-14)23(30-12-28)31-15-5-4-6-16(10-15)36-22(26)27/h4-10,13,19,22H,3,11,29H2,1-2H3,(H,30,31)/t13-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13.5	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor [E709Y] (Homo sapiens (Human))	BDBM245168 (US9428460, 24) Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)| Show InChI InChI=1S/C23H19F2N3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283132 (Rac-N-[1-{N′-cyano-N-[3-(difluoromethoxy)phe...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CN |w:3.2,c:6| Show InChI InChI=1S/C22H21Cl2F2N7O2/c1-2-32(19(34)10-27)18-11-33(31-20(18)13-6-7-16(23)17(24)8-13)22(29-12-28)30-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21H,2,10-11,27H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283195 (Rac-N-[r-(N′-cyano-N-[2-[2-(pyrrolidin-1-yl)...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OCCN1CCCC1)C(F)(F)F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C28H30Cl2F3N7O3/c1-2-39(25(42)16-41)23-15-40(37-26(23)18-5-7-20(29)21(30)13-18)27(35-17-34)36-22-14-19(28(31,32)33)6-8-24(22)43-12-11-38-9-3-4-10-38/h5-8,13-14,23,41H,2-4,9-12,15-16H2,1H3,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15.8	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245170 (US9428460, 26) Show SMILES Cc1cc(no1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:12.16,wD:9.9,(6.38,8.22,;5.61,6.89,;4.15,6.41,;4.15,4.87,;5.61,4.39,;6.52,5.64,;2.82,4.1,;1.48,4.87,;2.82,2.56,;1.48,1.79,;.15,2.56,;-1.18,1.79,;-1.18,.25,;.15,-.52,;1.48,.25,;-2.52,-.52,;-2.52,-2.06,;-1.18,-2.83,;-1.18,-4.37,;-2.52,-5.14,;-3.85,-4.37,;-5.19,-5.14,;-6.52,-4.37,;-6.52,-2.83,;-5.19,-2.06,;-3.85,-2.83,;-5.19,-6.68,;-5.19,-8.22,)| Show InChI InChI=1S/C21H20N4O3/c1-13-11-18(25-28-13)21(26)24-15-5-7-16(8-6-15)27-19-9-10-23-20-14(12-22)3-2-4-17(19)20/h2-4,9-11,15-16H,5-8H2,1H3,(H,24,26)/t15-,16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283184 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)-5-fluo...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO |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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	19.2	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245146 (US9428460, 2) Show SMILES Cc1cc(no1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(Br)cccc12 |r,wU:12.16,wD:9.9,(6.38,7.45,;5.61,6.12,;4.15,5.64,;4.15,4.1,;5.61,3.62,;6.52,4.87,;2.82,3.33,;1.48,4.1,;2.82,1.79,;1.48,1.02,;.15,1.79,;-1.18,1.02,;-1.18,-.52,;.15,-1.29,;1.48,-.52,;-2.52,-1.29,;-2.52,-2.83,;-1.18,-3.6,;-1.18,-5.14,;-2.52,-5.91,;-3.85,-5.14,;-5.19,-5.91,;-5.19,-7.45,;-6.52,-5.14,;-6.52,-3.6,;-5.19,-2.83,;-3.85,-3.6,)| Show InChI InChI=1S/C20H20BrN3O3/c1-12-11-17(24-27-12)20(25)23-13-5-7-14(8-6-13)26-18-9-10-22-19-15(18)3-2-4-16(19)21/h2-4,9-11,13-14H,5-8H2,1H3,(H,23,25)/t13-,14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283172 (Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21.3	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283205 (N-[3-(4-Chloro-3-methylphenyl)-1-{N′-cyano-N...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CNC |c:6| Show InChI InChI=1S/C24H26ClF2N7O2/c1-4-33(21(35)12-29-3)20-13-34(32-22(20)16-8-9-19(25)15(2)10-16)24(30-14-28)31-17-6-5-7-18(11-17)36-23(26)27/h5-11,20,23,29H,4,12-13H2,1-3H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22.9	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283173 (N-[1-{N′-cyano-N-[2-methoxy-5-(trifluorometh...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OC)C(F)(F)F)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H21Cl2F3N6O3/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	23.6	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283197 (Rac-N-[1-(N′-cyano-N-{2-[(1-methylpiperidin-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(ccc1OCCN1CCOCC1)C(F)(F)F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C28H30Cl2F3N7O4/c1-2-39(25(42)16-41)23-15-40(37-26(23)18-3-5-20(29)21(30)13-18)27(35-17-34)36-22-14-19(28(31,32)33)4-6-24(22)44-12-9-38-7-10-43-11-8-38/h3-6,13-14,23,41H,2,7-12,15-16H2,1H3,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	26.1	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283169 (Rac-N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	27.7	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					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	US Patent	n/a	n/a	28.2	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					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	US Patent	n/a	n/a	28.2	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283170 (N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	28.7	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor [W742C] (Homo sapiens (Human))	BDBM245167 (US9428460, 23) Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)| Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283170 (N-[1-{N′-cyano-N-[5-(difluoromethoxy)-2-meth...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)F)ccc1OC)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H22Cl2F2N6O4/c1-3-32(20(35)11-34)18-10-33(31-21(18)13-4-6-15(24)16(25)8-13)23(29-12-28)30-17-9-14(37-22(26)27)5-7-19(17)36-2/h4-9,18,22,34H,3,10-11H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283189 (Rac-N-[1-{N′-cyano-N-[2-methoxy-5-(trifluoro...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(OC(F)(F)F)ccc1OC)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C23H21Cl2F3N6O4/c1-3-33(20(36)11-35)18-10-34(32-21(18)13-4-6-15(24)16(25)8-13)22(30-12-29)31-17-9-14(38-23(26,27)28)5-7-19(17)37-2/h4-9,18,35H,3,10-11H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30.6	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245163 (US9428460, 19) Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:13.17,wD:10.10,(7.34,3.08,;6,3.85,;6,5.39,;4.67,6.16,;3.33,5.39,;3.33,3.85,;4.67,3.08,;2,3.08,;.67,3.85,;2,1.54,;.67,.77,;-.67,1.54,;-2,.77,;-2,-.77,;-.67,-1.54,;.67,-.77,;-3.33,-1.54,;-3.33,-3.08,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-4.67,-5.39,;-6,-6.16,;-7.34,-5.39,;-7.34,-3.85,;-6,-3.08,;-4.67,-3.85,)| Show InChI InChI=1S/C22H21FN2O2/c23-16-5-3-4-15(14-16)22(26)25-17-8-10-18(11-9-17)27-21-12-13-24-20-7-2-1-6-19(20)21/h1-7,12-14,17-18H,8-11H2,(H,25,26)/t17-,18-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283208 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CC(C)[C@@](C)(N)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |r,w:9.8,c:12| Show InChI InChI=1S/C24H25Cl2F2N7O2/c1-13(2)24(3,30)21(36)33-19-11-35(34-20(19)14-7-8-17(25)18(26)9-14)23(31-12-29)32-15-5-4-6-16(10-15)37-22(27)28/h4-10,13,19,22H,11,30H2,1-3H3,(H,31,32)(H,33,36)/t19?,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	32	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283209 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CC(C)[C@@](C)(N)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |r,c:12| Show InChI InChI=1S/C24H25Cl2F2N7O2/c1-13(2)24(3,30)21(36)33-19-11-35(34-20(19)14-7-8-17(25)18(26)9-14)23(31-12-29)32-15-5-4-6-16(10-15)37-22(27)28/h4-10,13,19,22H,11,30H2,1-3H3,(H,31,32)(H,33,36)/t19?,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	35.6	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283208 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CC(C)[C@@](C)(N)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |r,w:9.8,c:12| Show InChI InChI=1S/C24H25Cl2F2N7O2/c1-13(2)24(3,30)21(36)33-19-11-35(34-20(19)14-7-8-17(25)18(26)9-14)23(31-12-29)32-15-5-4-6-16(10-15)37-22(27)28/h4-10,13,19,22H,11,30H2,1-3H3,(H,31,32)(H,33,36)/t19?,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	37.2	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283209 (N-[1-{N′-cyano-N-[3-(difluoromethoxy)phenyl]...) Show SMILES CC(C)[C@@](C)(N)C(=O)NC1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N |r,c:12| Show InChI InChI=1S/C24H25Cl2F2N7O2/c1-13(2)24(3,30)21(36)33-19-11-35(34-20(19)14-7-8-17(25)18(26)9-14)23(31-12-29)32-15-5-4-6-16(10-15)37-22(27)28/h4-10,13,19,22H,11,30H2,1-3H3,(H,31,32)(H,33,36)/t19?,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	37.5	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	37.6	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245174 (US9428460, 30) Show SMILES Fc1cc(F)cc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(4.67,8.47,;4.67,6.93,;6,6.16,;6,4.62,;7.34,3.85,;4.67,3.85,;3.33,4.62,;3.33,6.16,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)| Show InChI InChI=1S/C23H19F2N3O2/c24-16-10-15(11-17(25)12-16)23(29)28-18-4-6-19(7-5-18)30-21-8-9-27-22-14(13-26)2-1-3-20(21)22/h1-3,8-12,18-19H,4-7H2,(H,28,29)/t18-,19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283204 (US10023539, Example 36 | rac-N-[3-(4-Chloro-3-meth...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(C)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CNC |w:3.2,c:6| Show InChI InChI=1S/C24H26ClF2N7O2/c1-4-33(21(35)12-29-3)20-13-34(32-22(20)16-8-9-19(25)15(2)10-16)24(30-14-28)31-17-6-5-7-18(11-17)36-23(26)27/h5-11,20,23,29H,4,12-13H2,1-3H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	40.7	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283150 (N-[1-{N-[4-chloro-3-(difluoromethoxy)phenyl]-NR...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(Cl)c(OC(F)F)c1)=N/C#N)C(=O)CO |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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	44.1	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245147 (US9428460, 3) Show SMILES Fc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:14.18,wD:11.11,(8,5,;6.67,4.23,;5.33,5,;4,4.23,;4,2.69,;5.33,1.93,;6.67,2.69,;8,1.93,;2.67,1.93,;2.67,.39,;1.33,2.69,;,1.93,;-1.33,2.69,;-2.67,1.93,;-2.67,.38,;-1.33,-.38,;,.38,;-4,-.38,;-4,-1.93,;-2.67,-2.69,;-2.67,-4.23,;-4,-5,;-5.33,-4.23,;-6.67,-5,;-8,-4.23,;-8,-2.69,;-6.67,-1.93,;-5.33,-2.69,)| Show InChI InChI=1S/C22H20F2N2O2/c23-18-10-5-14(13-19(18)24)22(27)26-15-6-8-16(9-7-15)28-21-11-12-25-20-4-2-1-3-17(20)21/h1-5,10-13,15-16H,6-9H2,(H,26,27)/t15-,16-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245172 (US9428460, 28) Show SMILES Cc1ccc(cc1F)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)| Show InChI InChI=1S/C24H22FN3O2/c1-15-5-6-16(13-21(15)25)24(29)28-18-7-9-19(10-8-18)30-22-11-12-27-23-17(14-26)3-2-4-20(22)23/h2-6,11-13,18-19H,7-10H2,1H3,(H,28,29)/t18-,19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					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	US Patent	n/a	n/a	46.7	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description For the detection of SMYD2 cellular methylation activity an In Cell Western (ICW) assay was established. This assay allows rapid processing of multip...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283159 (N-[1-{N′-cyano-N-[3-(trifluoromethoxy)phenyl...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1)=N/C#N)C(=O)CO |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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	50	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245167 (US9428460, 23) Show SMILES Fc1cccc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:13.17,wD:10.10,(5.33,8.47,;5.33,6.93,;6.67,6.16,;6.67,4.62,;5.33,3.85,;4,4.62,;4,6.16,;2.67,3.85,;1.33,4.62,;2.67,2.31,;1.33,1.54,;,2.31,;-1.33,1.54,;-1.33,,;,-.77,;1.33,,;-2.67,-.77,;-2.67,-2.31,;-1.33,-3.08,;-1.33,-4.62,;-2.67,-5.39,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-6.67,-3.08,;-5.33,-2.31,;-4,-3.08,;-5.33,-6.93,;-5.33,-8.47,)| Show InChI InChI=1S/C23H20FN3O2/c24-17-5-1-3-15(13-17)23(28)27-18-7-9-19(10-8-18)29-21-11-12-26-22-16(14-25)4-2-6-20(21)22/h1-6,11-13,18-19H,7-10H2,(H,27,28)/t18-,19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283179 (N-[1-{N′-cyano-N-[3-(2,2,2-trifluoroethyl)ph...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(CC(F)(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C23H21Cl2F3N6O2/c1-2-33(20(36)12-35)19-11-34(32-21(19)15-6-7-17(24)18(25)9-15)22(30-13-29)31-16-5-3-4-14(8-16)10-23(26,27)28/h3-9,19,35H,2,10-12H2,1H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	53	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283156 (N-[1-{N′-cyano-N-[2-fluoro-3-(trifluorometho...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)(F)F)c1F)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H18Cl2F4N6O3/c1-2-33(18(36)10-35)16-9-34(32-20(16)12-6-7-13(23)14(24)8-12)21(30-11-29)31-15-4-3-5-17(19(15)25)37-22(26,27)28/h3-8,16,35H,2,9-10H2,1H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	54.1	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor [E709Y] (Homo sapiens (Human))	BDBM245153 (US9428460, 9) Show SMILES Fc1ccc(cc1F)C(=O)NC[C@H]1CC[C@@H](CC1)Oc1ccnc2ccccc12 |r,wU:15.19,wD:12.12,(8.67,,;7.34,.77,;6,,;4.67,.77,;4.67,2.31,;6,3.08,;7.34,2.31,;8.67,3.08,;3.33,3.08,;3.33,4.62,;2,2.31,;.67,3.08,;-.67,2.31,;-2,3.08,;-3.33,2.31,;-3.33,.77,;-2,,;-.67,.77,;-4.67,,;-4.67,-1.54,;-3.33,-2.31,;-3.33,-3.85,;-4.67,-4.62,;-6,-3.85,;-7.34,-4.62,;-8.67,-3.85,;-8.67,-2.31,;-7.34,-1.54,;-6,-2.31,)| Show InChI InChI=1S/C23H22F2N2O2/c24-19-10-7-16(13-20(19)25)23(28)27-14-15-5-8-17(9-6-15)29-22-11-12-26-21-4-2-1-3-18(21)22/h1-4,7,10-13,15,17H,5-6,8-9,14H2,(H,27,28)/t15-,17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description PC-3 cells (Kaighn et al., Invest. Urol. 17: 16-23, 1979) were plated out at a density of 10000 cells per well of a 96-well cell culture plate in RMP...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283168 (Rac-N-[1-(N′-cyano-N-{3-[2-(dimethylamino)et...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OCCN(C)C)c1)=N/C#N)C(=O)CN |w:3.2,c:6| Show InChI InChI=1S/C25H30Cl2N8O2/c1-4-34(23(36)14-28)22-15-35(32-24(22)17-8-9-20(26)21(27)12-17)25(30-16-29)31-18-6-5-7-19(13-18)37-11-10-33(2)3/h5-9,12-13,22H,4,10-11,14-15,28H2,1-3H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	59.5	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245173 (US9428460, 29) Show SMILES Fc1cc(ccc1Cl)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(4.67,8.47,;4.67,6.93,;3.33,6.16,;3.33,4.62,;4.67,3.85,;6,4.62,;6,6.16,;7.34,6.93,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)| Show InChI InChI=1S/C23H19ClFN3O2/c24-19-9-4-14(12-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283183 (Rac-N-[1-{N′-cyano-N-[3-(difluoromethoxy)-5-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cc(F)cc(OC(F)F)c1)=N/C#N)C(=O)CO |w:3.2,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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	63.1	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283181 (Rac-N-[1-{N′-cyano-N-[3-(difluoromethoxy)-4-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1ccc(F)c(OC(F)F)c1)=N/C#N)C(=O)CO |c:6| Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(19(35)10-34)17-9-33(31-20(17)12-3-5-14(23)15(24)7-12)22(29-11-28)30-13-4-6-16(25)18(8-13)36-21(26)27/h3-8,17,21,34H,2,9-10H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	64.8	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM245171 (US9428460, 27) Show SMILES Fc1ccc(cc1Cl)C(=O)N[C@H]1CC[C@@H](CC1)Oc1ccnc2c(cccc12)C#N |r,wU:14.18,wD:11.11,(7.34,6.93,;6,6.16,;6,4.62,;4.67,3.85,;3.33,4.62,;3.33,6.16,;4.67,6.93,;4.67,8.47,;2,3.85,;.67,4.62,;2,2.31,;.67,1.54,;-.67,2.31,;-2,1.54,;-2,,;-.67,-.77,;.67,,;-3.33,-.77,;-3.33,-2.31,;-2,-3.08,;-2,-4.62,;-3.33,-5.39,;-4.67,-4.62,;-6,-5.39,;-7.34,-4.62,;-7.34,-3.08,;-6,-2.31,;-4.67,-3.08,;-6,-6.93,;-6,-8.47,)| Show InChI InChI=1S/C23H19ClFN3O2/c24-19-12-14(4-9-20(19)25)23(29)28-16-5-7-17(8-6-16)30-21-10-11-27-22-15(13-26)2-1-3-18(21)22/h1-4,9-12,16-17H,5-8H2,(H,28,29)/t16-,17-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For determining the androgen receptor-dependent transcription, a cellular assay system was used, consisting of PC-3 cells (Kaighn et al., Invest. Uro...				US Patent US9428460 (2016) BindingDB Entry DOI: 10.7270/Q25719Z7
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM283182 (Rac-N-[1-{N′-cyano-N-[3-(difluoromethoxy)-2-...) Show SMILES CCN(C1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1F)=N/C#N)C(=O)CO |w:3.2,c:6| Show InChI InChI=1S/C22H19Cl2F3N6O3/c1-2-32(18(35)10-34)16-9-33(31-20(16)12-6-7-13(23)14(24)8-12)22(29-11-28)30-15-4-3-5-17(19(15)25)36-21(26)27/h3-8,16,21,34H,2,9-10H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	67.4	n/a	n/a	n/a	n/a	9.0	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description SMYD2 inhibitory activities of the compounds described in the present invention were quantified using a scintillation proximity assay (SPA) which mea...				US Patent US10023539 (2018) BindingDB Entry DOI: 10.7270/Q2MG7RKD
					More data for this Ligand-Target Pair

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